70687697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 10 11 12 13 14 15 16 17 17 18 19 19 20 21 22 23 23 24 25 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 57 58 58 58 59 59 60 60 60 61 61 61 62 62 62 63 63 63 65 65 67 67 67 68 68 68 69 69 69 70 70 70 72 72 72 73 73 74 74 74 76 76 76 77 77 77 78 78 79 79 80 80 80 81 81 81 82 82 83 83 85 85 86 86 86 88 88 88 89 89 90 90 90 91 92 94 94 94 95 95 95 96 96 96 97 97 97 98 98 98 99 99 100 100 100 101 101 103 103 103 104 104 104 105 105 106 106 106 107 107 108 108 108 110 110 110 111 111 111 112 112 112 113 114 114 114 115 115 115 116 116 116 119 119 119 120 120 120 122 122 122 125 125 126 126 126 127 127 127 128 128 128 129 129 129 130 130 130 131 131 131 132 132 132 134 134 138 138 138 139 139 139 140 140 142 142 142 143 143 143 56 57 64 66 71 75 87 212 84 93 102 109 117 118 121 123 124 134 280 133 136 283 135 136 137 140 288 141 144 289 144 145 52 55 57 56 58 154 59 66 163 61 65 166 64 69 173 71 72 178 75 80 189 84 86 195 91 92 201 93 98 209 97 102 214 94 117 219 109 119 238 106 121 241 110 123 242 108 133 245 118 126 246 105 267 268 124 129 269 125 271 272 137 139 276 135 278 279 141 142 284 145 290 291 53 56 146 54 147 148 55 149 150 151 152 59 60 64 153 155 156 67 68 157 62 66 158 63 159 160 65 161 162 164 165 167 168 169 170 171 172 70 71 174 73 175 176 74 75 177 78 79 76 77 179 180 181 182 183 184 185 82 187 83 188 81 84 186 85 190 191 87 192 87 193 89 91 88 93 194 90 196 197 92 99 95 198 199 200 101 96 102 202 105 203 204 111 112 205 100 109 206 104 118 207 107 208 103 210 211 113 213 116 215 216 120 217 218 220 221 117 122 222 113 224 114 121 223 115 124 225 226 227 228 229 230 231 232 127 128 233 130 131 234 125 235 236 123 132 237 135 239 240 136 243 244 247 248 133 249 250 251 252 253 254 255 256 134 137 257 258 259 260 261 262 263 264 265 266 138 270 273 274 275 140 141 277 281 282 143 144 285 145 286 287 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52 28 53 56 146 1 1 58 29 60 64 153 1 1 61 31 62 66 158 1 1 69 32 70 71 174 1 1 72 33 74 75 177 1 1 80 34 81 84 186 1 1 86 35 88 93 194 1 1 94 39 96 102 202 1 1 97 38 100 109 206 1 1 98 37 104 118 207 1 1 106 41 122 117 222 2 1 108 43 114 121 223 1 1 110 42 115 124 225 1 1 119 40 132 123 237 2 1 129 46 134 137 257 1 1 134 17 129 138 270 1 1 139 48 140 141 277 1 1 142 50 143 144 285 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 13.8626 13.7202 14.7286 12.1454 15.1972 12.4651 19.5273 9.7331 7.001 11.9965 14.7286 9.2645 4.269 6.5324 15.1972 12.4651 9.7331 3.8004 9.2645 3.403 10.1305 9.7331 7.001 7.001 3.403 4.269 3.403 12.026 12.9965 13.3044 14.8177 16.9292 14.1972 11.4651 8.7331 8.1582 6.001 12.9965 10.2645 16.9292 7.5324 14.1972 4.8004 2.0683 6.135 11.4651 17.3267 8.7331 2.5369 6.001 4.269 12.1305 11.217 10.5478 11.0478 12.9965 12.7691 13.8626 12.5612 13.8626 13.8396 13.7351 14.6486 14.7286 15.3177 13.0965 14.7286 12.9965 16.0632 16.0632 15.1972 13.3312 16.9292 13.3312 12.4651 12.4651 14.1972 16.9292 17.7953 10.5991 10.5991 17.7953 18.6613 9.7331 9.7331 7.8671 18.6613 7.8671 9.63 7.001 8.8253 8.6515 7.001 11.1305 7.001 11.1305 13.8626 5.135 10.2979 13.8626 8.3409 11.9965 14.7286 5.135 6.135 8.3985 9.9872 5.6664 14.7286 13.3312 11.9965 10.2645 9.0087 5.6664 13.3312 15.5946 9.2645 4.269 16.0632 4.269 6.5324 8.3985 15.1972 12.4651 16.4606 2.9344 4.8004 6.5324 10.5991 14.1972 12.4651 16.0632 3.8004 10.5991 3.403 9.2645 9.7331 11.4651 7.8671 7.8671 7.001 5.135 5.135 4.269 4.269 12.6505 11.527 10.7154 10.133 10.0463 10.4814 11.2394 13.3256 13.5335 11.9864 12.2327 14.3995 14.0001 13.1286 13.5435 14.3386 15.1502 13.894 15.7326 15.8193 15.0699 15.0386 15.2655 14.4186 13.3065 12.4596 12.6865 17.4662 16.0632 15.8512 15.4526 13.8681 14.7341 12.7942 12.1551 11.9282 12.7751 13.8872 14.7341 14.5072 11.136 16.3923 17.7953 12.0021 11.2097 10.8112 17.7953 19.1982 8.404 9.27 8.0791 8.4776 6.789 6.3905 8.6974 7.5418 11.1305 7.2131 7.6116 10.5936 13.3256 5.672 10.9046 6.538 13.6505 13.252 20.0643 7.7342 13.5335 15.1271 14.3301 5.7456 5.3471 10.8014 5.923 5.5244 7.8615 5.6664 10.4013 13.8681 11.6865 12.5335 12.3065 9.9545 9.7276 10.5745 8.8161 6.2034 12.7942 15.1961 15.9931 16.0632 17.4662 4.6675 3.8705 8.0694 14.7341 8.1864 7.7879 5.3373 2.6053 16.8592 16.0621 3.3329 2.5358 4.4904 4.2635 5.1104 6.2224 7.0694 6.8424 11.136 13.8872 14.7341 14.5072 12.1551 11.9282 12.7751 16.6832 16.0632 15.4432 5.5981 6.672 12.0021 10.5991 17.8636 17.3267 11.7751 12.0021 11.1551 9.27 8.404 2 2.5369 9.7331 8.0791 8.4776 9.8014 6.538 5.672 5.7456 5.3471 7.001 2.866 3.732 4.8059 -9.7253 -11.0799 -9.2253 -14.3234 -2.2253 0.2747 2.2747 -2.2253 0.2747 7.2747 4.7747 4.7747 -2.2253 7.2747 11.7747 14.2747 14.7747 4.7747 8.7747 -0.7253 7.2747 11.7747 11.2747 14.2747 13.2747 11.7747 14.2747 -10.7198 -8.2253 -13.0362 -14.4756 -1.2253 -0.7253 -1.2253 -0.7253 1.1066 -1.2253 5.7747 6.2747 12.7747 5.7747 13.2747 6.2747 5.7747 -5.2253 12.7747 7.2747 13.2747 0.7747 12.7747 15.7747 -9.7253 -9.3185 -10.0617 -10.9277 -9.2253 -11.3889 -7.7253 -12.3671 -6.7253 -14.6835 -15.678 -16.0847 -8.2253 -15.3416 -14.0143 -6.2253 -6.2253 -0.7253 0.2747 -1.2253 -1.2253 0.7747 -2.2253 -0.7253 -2.7253 -2.7253 1.7747 0.2747 -0.7253 0.2747 2.2747 0.7747 -1.2253 0.7747 -1.2253 1.7747 -2.2253 1.7635 -2.7253 0.3696 1.9697 -0.7253 5.7747 -3.7253 4.7747 6.2747 -0.7253 2.5078 7.2747 2.9202 6.2747 7.7747 0.2747 -4.2253 6.2747 3.4583 5.7747 5.7747 12.7747 4.2747 4.2747 3.6645 4.7747 11.7747 7.2747 5.7747 -1.2253 13.2747 0.7747 6.2747 7.2747 12.7747 13.2747 7.7747 6.2747 4.2747 4.2747 13.2747 11.2747 11.2747 14.2747 5.7747 14.2747 0.2747 7.7747 12.7747 14.7747 12.7747 11.7747 13.2747 13.2747 14.2747 12.7747 14.7747 -10.0629 -8.7816 -8.9541 -9.6009 -10.4261 -11.1799 -11.5174 -7.4153 -7.9153 -12.1348 -12.8929 -7.0353 -14.0846 -15.5491 -16.2677 -16.6217 -16.4492 -12.8446 -15.8023 -14.9772 -13.9092 -6.7622 -5.9153 -5.6883 -5.6883 -5.9153 -6.7622 -1.5353 -1.3453 0.8573 0.1671 -1.5353 -0.4153 -1.9153 -2.1883 -3.0353 -3.2622 -3.2622 -3.0353 -2.1883 -0.4153 2.0847 -0.3453 -1.5353 0.1671 0.8573 2.8947 0.4647 -1.5353 -0.4153 -2.8079 -2.1176 -2.1427 -2.8329 -0.2371 1.0397 6.3947 -4.3079 -3.6176 5.0847 6.5847 -0.4153 2.3799 -1.5353 7.8573 7.1671 1.9647 3.048 5.4647 8.2497 8.2497 0.1671 0.8573 6.5847 -3.6427 -4.3329 6.5847 6.3947 3.9197 12.4647 3.7378 3.9647 4.8117 4.8117 3.9647 3.7378 4.2538 5.0847 12.0847 6.7998 6.7998 12.6547 12.4647 1.2497 1.2497 5.4647 13.5847 7.8573 7.1671 6.5847 5.4647 8.2497 8.2497 6.7497 6.7497 4.8117 3.9647 3.7378 3.7378 3.9647 4.8117 13.5847 10.7378 10.9647 11.8117 11.8117 10.9647 10.7378 14.2747 14.8947 14.2747 -5.5353 -5.5353 12.4647 14.8947 7.5847 6.6547 14.2378 15.0847 15.3117 13.5847 12.4647 0.4647 1.3947 15.3947 11.1921 11.8824 9.0847 12.4647 13.5847 14.1671 14.8573 10.6547 12.9647 16.0847 16.0847 8 8 5 5 5 6 5 8 8 8 8 6 8 8 8 8 5 8 8 8 6 5 6 8 8 5 8 6 5 6 6 6 5 6 36 36 52 58 61 69 72 73 73 78 79 80 82 83 85 85 86 89 89 92 94 97 98 99 101 106 107 108 110 119 129 134 139 142 91 92 56 29 66 32 33 78 79 82 83 34 87 87 89 91 35 92 99 101 39 38 37 107 113 41 113 43 42 40 46 17 48 50 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C5800030600000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-1-oxo-2-[[oxo-[(2S)-1-[1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]ethyl]-2-pyrrolidinyl]methyl]amino]butyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-5-amino-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-2-[[(2<I>S</I>)-3-methyl-2-[[(2<I>S</I>)-1-[2-[[(2<I>S</I>)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidin-2-yl]carbonylamino]ethanoyl]pyrrolidin-2-yl]carbonylamino]butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-prolyl]amino]acetyl]prolyl]amino]butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C94H146N24O27/c1-45(2)72(88(138)109-63(40-71(126)127)85(135)115-73(46(3)4)89(139)106-58(23-15-17-33-95)81(131)103-50(11)78(128)113-76(49(9)10)92(142)117-77(51(12)120)93(143)111-65(44-119)86(136)110-64(94(144)145)39-68(98)123)112-69(124)42-101-80(130)60(31-32-67(97)122)105-82(132)59(24-16-18-34-96)104-83(133)62(38-53-41-100-56-22-14-13-21-55(53)56)108-90(140)74(47(5)6)114-84(134)61(37-52-27-29-54(121)30-28-52)107-91(141)75(48(7)8)116-87(137)66-26-20-36-118(66)70(125)43-102-79(129)57-25-19-35-99-57/h13-14,21-22,27-30,41,45-51,57-66,72-77,99-100,119-121H,15-20,23-26,31-40,42-44,95-96H2,1-12H3,(H2,97,122)(H2,98,123)(H,101,130)(H,102,129)(H,103,131)(H,104,133)(H,105,132)(H,106,139)(H,107,141)(H,108,140)(H,109,138)(H,110,136)(H,111,143)(H,112,124)(H,113,128)(H,114,134)(H,115,135)(H,116,137)(H,117,142)(H,126,127)(H,144,145)/t50-,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-,77-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFYGRAPHTGLXSU-HNOQFYFQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2044.0822803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C94H146N24O27 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2044.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)CNC(=O)C5CCCN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]5CCCN5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 816 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2043.0789255 145 18 18 0 0 0 0 0 1 -1