70686566 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 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 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 2 3 4 5 6 7 8 8 9 10 11 12 13 14 15 15 16 17 18 18 19 20 20 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 44 44 44 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 55 56 56 56 57 57 57 60 60 60 62 62 62 63 63 63 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 79 79 80 80 80 81 81 82 82 82 83 83 84 84 84 85 85 85 86 86 87 89 89 91 91 91 93 93 93 94 94 94 95 95 96 96 97 97 98 98 98 101 101 102 102 102 103 103 104 104 104 105 105 106 106 107 108 109 109 110 111 112 112 113 113 115 115 116 116 116 117 117 117 119 119 120 120 120 121 121 122 122 123 123 124 125 125 125 126 128 128 129 130 130 132 132 132 58 59 61 64 70 77 78 96 247 87 88 90 92 99 100 118 261 114 126 131 266 131 46 58 150 47 61 151 55 59 157 50 77 162 60 70 176 53 87 180 64 84 184 71 90 195 78 82 196 75 92 199 80 100 215 97 99 216 88 104 220 79 225 226 83 227 228 89 127 229 107 108 230 91 126 231 86 232 233 110 111 242 114 117 244 127 262 263 130 133 264 127 265 133 267 268 133 269 48 64 134 51 59 135 49 136 137 67 68 138 52 58 139 54 140 141 57 142 143 56 61 144 63 145 146 65 70 147 62 148 149 69 152 153 66 78 154 73 155 156 79 158 159 81 160 161 76 163 164 165 166 167 168 169 170 83 171 172 72 88 173 74 174 175 86 177 178 93 94 179 77 96 181 89 182 183 185 186 85 99 187 105 106 92 102 188 189 190 90 191 192 95 193 194 197 198 97 200 201 98 100 202 203 204 205 206 207 208 101 108 209 210 211 212 103 213 214 107 115 217 218 219 109 111 114 116 221 112 222 113 223 119 224 110 121 123 234 118 235 118 236 122 237 238 239 240 120 131 241 124 243 125 245 246 128 248 124 249 129 250 251 130 252 253 132 129 254 255 256 257 258 259 260 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 2 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 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 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 2 1 2 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 2 1 1 1 1 1 1 1 46 20 48 64 134 1 1 47 21 51 59 135 1 1 50 23 52 58 139 1 1 53 25 56 61 144 1 1 55 22 65 70 147 1 1 60 24 66 78 154 1 1 71 27 72 88 173 1 1 75 29 96 77 181 2 1 80 30 85 99 187 1 1 82 28 102 92 188 2 1 91 37 98 100 202 1 1 104 32 116 114 221 2 1 117 40 120 131 241 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 17.7953 7.3356 10.0677 18.2639 6.8671 15.0632 9.5991 15.0632 12.7998 12.7998 15.5318 12.3312 15.5318 18.2639 2.5369 10.0677 20.8619 6.4696 7.3356 19.9959 9.0677 5.135 16.0632 7.8671 11.7998 17.2639 14.5318 10.5991 13.3312 17.2639 14.5318 11.7998 4.7376 19.5273 8.7331 13.9569 19.9959 9.2017 16.689 9.0677 10.4651 6.4696 9.5991 5.6036 7.3356 19.1299 8.2017 19.1299 19.9959 16.9292 8.2017 16.9292 10.9337 7.3356 6.001 10.9337 17.7953 17.7953 7.3357 8.7331 10.0677 10.0677 6.4696 18.2639 6.001 8.7331 19.9959 20.8619 17.7953 6.8671 13.6658 13.6658 10.0677 12.7998 14.1972 7.8671 15.0632 9.5991 5.6036 16.3978 5.135 11.4651 18.6613 16.3978 16.3978 9.2017 12.7998 12.7998 7.8671 15.5318 19.1299 12.3312 12.7998 11.9337 15.5318 14.1972 13.6658 19.1299 15.5318 18.2639 15.4288 11.4651 18.2639 10.9337 5.135 4.269 14.4502 14.624 18.1608 17.1823 17.3561 4.269 3.403 10.0677 16.0966 10.9337 8.2017 3.403 14.1396 8.2017 18.8286 15.7859 16.8716 14.8074 7.3356 20.8619 9.5991 18.518 17.5395 7.3356 7.3357 21.728 6.4696 19.6668 8.7386 18.9178 18.5193 19.459 16.3923 8.8123 8.4137 16.7172 16.3187 11.4707 7.7342 6.9371 5.4641 11.1458 11.5443 20.5328 9.6046 18.0073 18.4058 8.7331 9.8556 9.4571 5.672 6.0711 6.8682 6.6116 6.2131 16.6001 8.9451 9.3437 20.6159 19.9959 19.3759 20.5519 21.3989 21.1719 17.5832 17.1847 14.2027 14.2764 13.8778 8.404 10.2798 10.6783 12.7998 12.3367 13.6603 7.655 7.2565 17.8008 6.0021 5.2051 16.9348 10.9282 19.0598 18.2628 15.9993 16.7964 16.6099 17.0084 15.0687 11.136 8.9896 8.5911 13.8681 7.2565 7.655 19.6668 13.4198 12.7998 12.1798 11.6237 11.3968 12.2437 13.5866 13.9851 14.0643 13.2673 19.7405 19.3419 17.8008 15.0687 12.0851 11.4651 10.8451 12.3367 11.4707 5.672 4.269 14.4962 4.2006 4.7376 20.0643 19.5273 8.7331 13.3406 19.9959 8.6647 9.7386 17.2282 4.269 2.866 16.7033 10.3137 10.9337 11.5537 8.7386 16.0726 13.5329 9.6046 8.8123 8.4137 15.0632 19.4353 16.2 16.265 14.6148 6.7251 7.1236 18.932 17.3469 7.9462 7.5477 21.418 22.2649 22.038 2 11.0021 10.4651 5.9327 10.136 5.9327 5.6036 5.0667 7.3356 -1.6151 -8.6151 -6.1151 5.3849 -1.6151 0.8849 0.8849 -2.1151 -8.6151 5.3849 7.8849 -1.6151 -6.1151 -8.6151 2.8849 7.8849 -6.1151 6.8849 5.3849 6.3849 -7.6151 -0.6151 -0.6151 -0.1151 -7.1151 6.8849 6.3849 -0.6151 -0.1151 -7.1151 -7.6151 6.8849 -6.1151 2.3849 -3.6151 -9.447 -7.6151 -11.6151 -5.2832 6.3849 -3.6151 9.8849 -2.1151 11.3849 11.3849 6.8849 -7.1151 7.8849 8.3849 -0.1151 -6.1151 0.8849 -7.6151 -5.6151 -0.1151 -8.6151 1.3849 -0.6151 -7.6151 -0.6151 -7.1151 -9.1151 -6.1151 6.3849 0.8849 -1.6151 9.3849 7.8849 2.3849 -0.6151 6.8849 7.8849 -10.1151 8.3849 -0.6151 -2.1151 -0.1151 -0.1151 -5.6151 -7.6151 1.3849 -0.1151 2.8849 6.3849 -8.6151 -10.6151 -7.6151 6.3849 -3.1151 6.8849 -7.1151 -0.6151 9.3849 7.8849 -9.1151 -1.6151 -7.1151 -6.1151 -7.1151 -7.6151 -10.1038 0.8849 -5.6151 6.3849 2.3849 0.8849 -10.3101 -8.71 -4.6264 -4.4202 -6.0202 2.8849 1.3849 6.8849 -10.8481 5.3849 6.8849 2.3849 -11.2606 7.8849 -3.8821 -11.7987 -3.4697 -12.0049 8.3849 -7.1151 -3.1151 -2.9316 -2.7254 9.3849 6.3849 -7.6151 10.8849 7.1949 -6.8051 8.4675 7.7772 8.6949 0.1949 -6.2228 -5.5325 1.4675 0.7772 -7.9251 -5.1402 -5.1402 0.1949 -9.1977 -8.5075 6.0749 -7.9251 0.8023 1.4925 0.0049 -8.5325 -9.2228 -0.9251 -6.5901 -6.5901 0.7772 1.4675 -0.9251 -2.1977 -1.5075 9.3849 10.0049 9.3849 7.348 7.5749 8.4218 2.9675 2.2772 7.1949 7.7772 8.4675 0.1949 -10.6977 -10.0075 7.7649 -6.8051 -0.9251 -1.5325 -2.2228 7.1949 -5.1402 -5.1402 -7.9251 0.1949 3.3598 3.3598 5.9099 5.9099 -9.1977 -8.5075 6.0749 -0.9251 -10.0325 -10.7228 0.1949 -3.0075 -3.6977 -6.8051 9.3849 10.0049 9.3849 8.4218 7.5749 7.348 -1.5075 -2.1977 -6.6402 -6.6402 -6.2228 -5.5325 -6.8051 -7.9251 0.8849 1.5049 0.8849 7.1949 6.0749 2.6949 0.2649 -8.1033 -5.8051 -6.7351 2.6949 1.7649 -4.2351 -9.3801 -8.2351 -11.9251 -11.9251 -6.6269 3.5049 1.0749 -10.7203 5.3849 4.7649 5.3849 7.1949 -5.3502 -11.3884 6.0749 7.7772 8.4675 -2.7351 -4.01 -12.2601 -3.3418 -12.5942 8.4926 7.8023 -2.4701 -2.136 9.2772 9.9675 -8.1521 -7.9251 -7.0782 2.5749 -3.3051 -4.2351 9.5749 -1.8051 6.5749 12.0049 11.0749 12.0049 8 8 8 8 6 6 5 5 5 6 6 6 5 8 8 5 6 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 36 36 39 39 46 47 50 53 55 60 71 75 80 81 81 82 91 95 95 101 101 103 103 104 105 106 107 109 109 110 112 113 115 117 119 121 122 123 128 107 108 110 111 20 21 23 25 22 24 27 29 30 105 106 28 37 101 108 107 115 109 111 32 112 113 119 110 121 123 118 118 122 40 124 128 124 129 129 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3800 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C000003060C000000000005801FE00001E00100800000D2CE19E063FCEF2C99200A80335F77C00828020B1222009D9A1BE6C988A76F6C299B394700866F613D8D80798D9E28EA0000000000200004000000000040000000000000000 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-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]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-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-6-amino-1-oxohexyl]amino]-6-amino-1-oxohexyl]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-[[(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]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]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-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]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-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-6-azanyl-hexanoyl]amino]-6-azanyl-hexanoyl]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-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]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/C88H136N26O19/c1-48(2)38-66(76(122)100-46-73(119)106-67(39-49(3)4)82(128)103-50(5)74(120)110-65(86(132)133)28-19-37-97-88(94)95)111-80(126)63(26-14-17-35-91)109-85(131)71(47-115)114-75(121)51(6)102-78(124)64(27-18-36-96-87(92)93)108-83(129)68(40-53-29-31-56(117)32-30-53)112-81(127)62(25-13-16-34-90)107-79(125)61(24-12-15-33-89)105-72(118)45-101-77(123)69(41-54-43-98-59-22-10-8-20-57(54)59)113-84(130)70(104-52(7)116)42-55-44-99-60-23-11-9-21-58(55)60/h8-11,20-23,29-32,43-44,48-51,61-71,98-99,115,117H,12-19,24-28,33-42,45-47,89-91H2,1-7H3,(H,100,122)(H,101,123)(H,102,124)(H,103,128)(H,104,116)(H,105,118)(H,106,119)(H,107,125)(H,108,129)(H,109,131)(H,110,120)(H,111,126)(H,112,127)(H,113,130)(H,114,121)(H,132,133)(H4,92,93,96)(H4,94,95,97)/t50-,51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MOXHERJZICPFHJ-OESUGZEZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1861.04750621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C88H136N26O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1862.2 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(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=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(=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](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 748 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1861.04750621 133 13 13 0 0 0 0 0 1 -1