70694924 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 9 10 11 12 12 13 14 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 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 45 45 46 46 46 47 47 48 48 48 49 49 49 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 64 64 64 65 65 65 66 66 66 69 69 70 70 70 72 72 72 74 74 75 75 75 77 77 77 78 78 78 79 79 79 80 80 80 82 82 82 83 83 84 84 84 85 85 86 86 86 87 87 87 88 88 90 90 90 91 91 91 92 92 92 94 94 94 96 97 98 98 99 99 100 100 100 101 101 102 102 102 103 103 104 104 108 108 109 109 109 110 110 110 111 111 112 113 114 114 115 115 115 116 116 117 117 118 118 118 119 119 120 121 121 122 123 123 125 125 126 126 129 129 130 130 130 132 132 132 133 134 134 134 135 135 135 137 137 137 138 138 69 228 62 67 68 71 73 76 81 89 93 95 111 256 105 106 107 122 131 272 128 139 277 139 52 62 156 51 68 158 53 71 165 59 73 170 63 67 171 57 93 174 60 89 175 72 81 189 76 102 205 96 97 211 95 100 213 84 107 212 91 106 214 78 122 217 83 124 227 85 127 229 112 113 237 105 118 238 101 243 244 104 136 245 128 132 255 124 264 265 127 266 267 124 270 127 271 136 273 274 136 275 138 140 276 140 278 279 140 280 55 62 141 58 67 142 54 76 143 56 144 145 65 146 147 79 80 148 61 71 149 66 150 151 68 69 152 64 73 153 70 154 155 75 81 157 74 159 160 83 161 162 85 163 164 94 166 82 167 168 77 95 169 88 96 99 172 173 92 176 177 87 89 178 179 180 181 182 183 184 101 185 186 187 188 86 105 190 193 194 90 191 192 98 195 196 97 108 109 110 197 93 111 198 104 199 200 201 202 203 204 114 103 113 116 117 106 115 206 207 208 107 209 210 112 121 215 216 119 218 219 220 221 222 223 224 225 226 123 230 120 231 232 233 234 125 235 126 236 128 130 239 120 240 241 129 242 135 133 246 131 247 131 248 133 249 250 251 252 134 139 253 254 137 257 258 259 260 261 138 262 263 268 269 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 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 2 1 2 1 1 1 1 2 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 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 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 51 22 55 62 141 1 1 52 21 58 67 142 1 1 53 23 54 76 143 1 1 57 26 61 71 149 1 1 59 24 69 68 152 2 1 60 27 64 73 153 1 1 63 25 75 81 157 1 1 69 1 59 94 166 1 1 72 28 77 95 169 1 1 78 34 87 89 178 1 1 84 32 86 105 190 1 1 91 33 111 93 198 2 1 100 31 115 106 206 2 1 118 38 130 128 239 2 1 132 41 134 139 253 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 12.7998 10.0677 7.3356 12.7998 17.7953 15.5318 18.2639 6.8671 18.2639 15.0632 9.5991 15.0632 12.7998 12.3312 15.5318 20.8619 2.5369 10.0677 6.4696 7.3356 9.0677 11.7998 19.9959 14.5318 5.135 16.0632 17.2639 7.8671 17.2639 13.9569 10.5991 14.5318 13.3312 19.9959 9.2017 5.6036 16.689 11.7998 19.5273 8.7331 9.0677 8.3356 3.8716 10.0677 4.7376 10.4651 9.5991 6.4696 5.6036 7.3356 10.9337 8.2017 19.1299 19.1299 10.9337 19.9959 16.9292 8.2017 13.6658 16.3978 16.9292 10.0677 6.001 16.3978 10.0677 7.3356 7.3357 12.7998 13.6658 17.7953 17.7953 8.7331 15.5318 15.5318 6.001 18.2639 8.7331 19.1299 19.9959 20.8619 6.8671 17.7953 10.0677 13.6658 6.4696 13.6658 19.1299 15.4288 18.2639 12.7998 14.1972 7.8671 15.0632 14.5318 9.5991 14.624 14.4502 18.2639 5.135 11.4651 18.6613 16.3978 18.1608 7.8671 12.7998 12.3312 15.5318 16.0966 12.7998 11.9337 14.1972 17.1823 17.3561 14.1396 11.4651 5.135 4.269 10.9337 15.7859 14.8074 18.8286 20.8619 16.8716 9.2017 4.269 3.403 4.7376 10.0677 18.518 10.9337 3.403 8.2017 17.5395 8.2017 21.728 9.5991 7.3356 7.3356 7.3357 6.4696 11.4707 8.7386 19.1299 18.9178 18.5193 11.1458 11.5443 19.9959 16.3923 8.8123 8.4137 14.2027 16.3978 16.7172 16.3187 9.6046 5.4641 12.3367 16.6099 17.0084 9.8556 9.4571 7.7342 6.9371 20.5328 13.6658 18.0073 18.4058 8.7331 15.0687 5.672 6.6116 6.2131 16.6001 17.8008 8.9451 9.3437 19.6668 20.6159 19.9959 19.3759 20.5519 21.3989 21.1719 17.5832 17.1847 10.2798 10.6783 8.404 13.6658 14.2764 13.8778 6.0711 6.8682 19.7405 19.3419 12.7998 13.6603 7.655 7.2565 14.8418 15.0687 14.2218 14.4962 17.8008 10.9282 19.0598 18.2628 15.9993 16.7964 13.3406 15.0687 11.136 13.8681 7.2565 7.655 19.9959 16.7033 13.4198 12.7998 12.1798 11.6237 11.3968 12.2437 13.5866 13.9851 8.6647 12.7998 5.6036 17.2282 13.5329 12.0851 11.4651 10.8451 5.672 4.269 16.0726 12.3367 11.4707 16.2 14.6148 19.4353 20.0643 19.5273 8.7331 16.265 4.269 2.866 18.932 10.3137 10.9337 11.5537 8.7386 17.3469 9.6046 15.0632 8.8123 8.4137 21.418 22.2649 22.038 6.7251 7.1236 8.3356 7.7987 3.3346 3.8716 7.9462 7.5477 10.0677 4.2006 2 11.0021 10.4651 10.136 5.9327 5.9327 5.6036 5.0667 7.3356 -5.25 -5.75 -8.25 -8.25 -1.25 -5.75 5.75 -1.25 -8.25 1.25 1.25 -1.75 5.75 -1.25 8.25 -5.75 3.25 8.25 7.25 5.75 -7.25 -6.75 6.75 -7.25 -0.25 -0.25 -6.75 0.25 7.25 -9.0819 -0.25 6.75 0.25 -7.25 -10.25 -5.25 -4.9181 7.25 2.75 -3.25 6.75 -11.75 -5.25 -11.75 -6.75 -3.25 -1.75 10.25 11.75 11.75 -7.25 -6.75 7.25 8.25 -8.25 8.75 0.25 -5.75 -6.75 -7.25 1.25 -6.75 0.25 -8.25 -8.75 -5.25 -7.25 -7.25 -5.75 1.75 -0.25 -0.25 -6.75 -8.75 1.25 6.75 -1.25 -6.75 9.75 8.25 -0.25 2.75 -9.75 7.25 -5.75 8.25 -5.75 -9.7387 -7.25 8.75 -0.25 -1.75 0.25 -5.25 0.25 -8.3449 -9.9449 -5.25 1.75 0.25 3.25 6.75 -4.2613 -2.75 6.75 -0.25 7.25 -10.483 9.75 8.25 -1.25 -4.0551 -5.6551 -10.8955 1.25 2.75 1.25 6.75 -11.4335 -11.6398 -3.517 -6.75 -3.1045 -11.25 3.25 1.75 -5.75 7.25 -2.5665 5.75 2.75 7.25 -2.3602 8.25 -7.25 -2.75 8.75 9.75 6.75 11.25 -7.56 -6.44 6.63 8.8326 8.1423 -8.8326 -8.1423 8.13 0.56 -5.8577 -5.1674 -6.44 -6.63 1.8326 1.1423 -7.56 0.56 -6.44 -8.8326 -8.1423 -8.1674 -8.8577 -4.775 -4.775 6.44 -5.13 1.1674 1.8577 0.37 -7.56 -0.56 1.1423 1.8326 -0.56 -6.44 -1.8326 -1.1423 -6.44 9.75 10.37 9.75 7.7131 7.94 8.7869 3.3326 2.6423 -10.3326 -9.6423 0.56 6.63 8.1423 8.8326 -6.225 -6.225 -5.8577 -5.1674 8.13 -0.56 -1.1674 -1.8577 -5.7869 -4.94 -4.7131 -7.7382 7.56 0.56 3.725 3.725 6.275 6.275 -9.015 6.44 -0.56 0.56 -2.6423 -3.3326 -7.87 -10.3552 9.75 10.37 9.75 8.7869 7.94 7.7131 -1.1423 -1.8326 -9.94 -4.63 -4.63 -6.2618 -11.0233 1.25 1.87 1.25 3.06 0.63 -4.985 7.56 6.44 -11.895 -12.2291 -3.6448 3.06 2.13 -3.87 -2.9767 3.87 1.44 -2.105 5.75 5.13 5.75 7.56 -1.7709 6.44 -2.37 8.1423 8.8326 -7.7869 -7.56 -6.7131 8.8577 8.1674 -12.37 -11.44 -5.56 -4.63 9.6423 10.3326 -12.37 -7.06 2.94 -2.94 -3.87 -1.44 9.94 6.94 12.37 11.44 12.37 8 8 8 8 5 6 6 5 6 5 5 6 6 8 8 6 6 8 8 6 8 8 8 8 8 5 8 8 8 8 8 8 8 5 8 8 8 8 8 8 6 30 30 37 37 51 52 53 57 59 60 63 69 72 74 74 78 84 88 88 91 97 98 98 99 99 100 103 103 108 112 114 116 117 118 119 121 123 125 126 129 132 96 97 112 113 22 21 23 26 24 27 25 1 28 88 96 34 32 97 108 33 114 103 113 116 117 31 112 121 119 123 120 125 126 38 120 129 133 131 131 133 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C000003060C000000000005801FE00001E00100800000D3CE19E063FCEF2C99200A80335F77C00828020B1222009D9A1BE6C988A76F6C299B394700866F613D8D80798D9E28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-5-carbamimidamidopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-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-acetamido-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C90H140N30O20/c1-46(2)37-65(75(128)106-44-71(125)110-66(38-47(3)4)80(133)108-48(5)73(126)115-64(86(139)140)27-18-36-103-90(98)99)116-78(131)60(23-13-14-32-91)113-84(137)70(45-121)119-74(127)49(6)107-76(129)61(24-15-33-100-87(92)93)112-81(134)67(39-52-28-30-55(124)31-29-52)117-79(132)62(25-16-34-101-88(94)95)111-77(130)63(26-17-35-102-89(96)97)114-85(138)72(50(7)122)120-83(136)69(41-54-43-105-59-22-12-10-20-57(54)59)118-82(135)68(109-51(8)123)40-53-42-104-58-21-11-9-19-56(53)58/h9-12,19-22,28-31,42-43,46-50,60-70,72,104-105,121-122,124H,13-18,23-27,32-41,44-45,91H2,1-8H3,(H,106,128)(H,107,129)(H,108,133)(H,109,123)(H,110,125)(H,111,130)(H,112,134)(H,113,137)(H,114,138)(H,115,126)(H,116,131)(H,117,132)(H,118,135)(H,119,127)(H,120,136)(H,139,140)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)(H4,98,99,103)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDNMXQOTQCQYES-GFJFKKAYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1961.08601698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C90H140N30O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1962.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 840 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1961.08601698 140 15 15 0 0 0 0 0 1 -1