71522200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 16 17 17 18 19 20 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 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 51 52 52 52 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 67 67 67 68 68 68 69 69 70 70 70 71 71 71 73 73 73 74 74 74 75 75 75 76 76 76 77 77 78 78 78 79 80 80 81 81 82 82 82 84 84 84 85 85 85 86 86 87 87 87 88 88 88 89 89 90 90 90 91 91 91 92 92 93 95 95 95 96 96 96 97 97 98 98 98 100 100 101 101 102 102 102 103 104 104 104 105 105 106 106 106 107 107 107 108 108 108 109 109 110 110 111 111 111 112 112 114 114 116 116 116 118 118 120 120 120 121 121 121 122 122 122 123 123 124 124 124 125 125 125 127 127 127 128 128 130 130 131 131 132 133 134 135 135 136 136 137 137 138 138 139 140 140 140 50 51 57 59 65 72 79 83 93 94 99 103 114 277 115 278 113 117 123 280 119 126 129 134 46 49 51 50 52 149 53 59 154 55 65 159 57 63 168 64 79 181 72 74 185 69 195 196 80 93 206 83 87 207 81 213 214 88 103 228 94 97 229 92 240 241 105 117 248 106 119 251 99 253 254 111 113 255 116 126 266 112 270 271 124 134 279 132 133 282 129 284 285 137 140 291 47 50 141 48 142 143 49 144 145 146 147 53 54 57 148 150 151 56 152 153 58 59 60 61 155 156 62 157 158 160 161 162 69 163 164 68 165 166 66 72 167 65 67 169 71 170 171 70 172 173 77 174 175 176 177 75 76 178 73 179 180 81 182 183 78 83 184 186 187 188 189 190 191 86 192 82 193 194 80 84 197 198 199 85 200 201 89 202 203 92 204 205 208 209 91 99 210 90 94 98 100 101 96 211 212 95 215 216 217 218 97 102 221 222 104 219 220 223 224 225 226 227 109 230 110 231 112 232 233 105 118 234 235 114 236 107 113 237 108 238 239 120 121 242 115 243 115 244 117 122 245 246 247 249 250 119 123 252 130 256 257 258 259 260 261 262 129 263 264 127 265 125 126 267 128 268 269 272 273 274 131 132 275 276 133 135 281 136 137 138 283 139 286 287 288 139 289 290 292 293 294 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 1 1 2 2 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 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 11.4322 11.6194 9.7507 10.87 12.5379 12.8731 15.5199 11.1916 13.6094 10.006 14.314 8.4062 10.4097 18.8126 4.5387 8.1421 7.2101 4.2746 7.2566 6.366 7.9244 9.8883 10.2312 11.6858 13.4832 11.432 13.8736 11.6721 15.2751 13.2522 12.8729 7.8289 10.0526 11.6524 16.716 7.7849 5.5637 13.113 6.1851 5.6103 9.2698 6.6353 4.6783 4.6711 9.2601 9.7509 8.7664 8.2954 8.9888 10.4714 10.7705 10.9517 10.8036 11.9125 12.6011 12.633 10.7115 13.0721 11.7189 12.1301 13.5938 14.0715 11.1918 14.1842 13.5164 10.231 15.1742 14.5425 14.3144 15.7913 9.9907 11.9123 9.03 12.3926 16.7813 15.4183 15.542 13.3534 14.5414 14.2307 8.7897 14.0739 12.1524 14.8986 15.0347 16.013 12.6327 10.3632 15.8771 11.3138 11.6719 15.7552 12.9416 10.6739 11.4316 11.52 11.9631 9.4127 13.3532 16.1877 16.5449 10.4708 9.0741 12.4705 8.7634 4.8959 3.9174 3.2496 17.1663 17.5234 6.4957 10.2306 5.2066 9.4312 17.8341 5.9209 7.4742 12.6767 5.2531 2.271 3.5602 5.8279 6.8994 5.9674 4.9889 6.2781 7.5673 4.6783 5.6217 13.6272 3.732 5.2619 3.732 7.6138 2.866 2.866 8.2816 2 2 9.928 10.3367 8.9383 8.1919 7.782 7.896 8.4996 9.3164 11.1007 9.6355 10.1898 10.611 11.6397 12.4134 12.2121 12.9058 12.1321 13.1594 12.4827 14.0096 11.5831 11.8381 12.677 13.3211 14.0948 13.9842 14.6608 11.7874 12.0277 13.5775 9.6124 10.1651 14.9816 15.7212 14.6299 13.9532 14.5871 13.8134 15.1774 10.6093 10.0566 13.2669 8.4114 8.9641 12.5416 11.0764 16.6939 17.3951 16.8686 15.9935 15.187 14.843 15.8696 13.0806 13.8543 15.7219 15.4241 14.0381 9.4083 8.8556 14.3467 13.573 14.3722 15.1298 14.762 15.5357 12.8382 13.4686 16.6326 15.6853 13.2283 11.9334 11.4011 7.68 7.3822 11.0533 11.606 16.028 15.2543 10.9003 11.4326 12.0502 11.4975 11.9425 11.3492 9.6053 8.8234 9.2201 10.4666 12.0665 15.7737 16.3523 9.8523 10.405 13.0901 12.5578 8.3493 4.7033 3.391 4.1486 17.1628 16.865 3.8562 17.3589 17.9375 5.889 10.8492 10.2965 7.3708 8.9049 9.6625 6.1704 5.3142 13.5597 12.5173 6.5991 12.2152 2.1432 1.6644 2.3989 4.1495 3.7528 2.9709 5.2141 6.3808 7.5061 5.0036 5.7748 4.9684 4.3751 9.1209 8.8231 7.1058 7.9813 8.0287 13.7551 14.0887 10.8238 19.2267 6.4427 7.8168 5.8819 4.8709 2.866 4.5433 4.2097 2.866 7.7553 8.5129 1.4631 1.4631 9.4528 9.4665 10.342 10.3894 7.1112 5.7621 10.3007 2.2353 0.6161 12.1036 -1.4106 15.2931 -4.4684 -4.3428 17.096 -6.45 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-18.52 6.4923 7.4662 7.1037 6.3359 5.5141 4.8869 4.7415 8.4508 8.5312 4.3215 3.6448 8.2186 8.4101 4.0908 10.0256 9.8341 3.7887 3.3675 2.1494 1.7026 0.8637 1.1186 8.6347 8.8262 2.5942 3.0154 11.5156 10.5449 -0.0499 11.9226 11.3483 -0.6522 -0.3549 4.704 4.2828 10.4417 10.2502 0.8114 12.9777 13.552 -1.0004 13.1706 12.5963 13.4432 13.5236 -0.0307 0.4958 1.197 1.8831 2.2271 1.4206 3.597 13.211 13.4024 10.0375 9.0058 -3.1567 14.2257 14.8 15.0179 14.8265 -3.6393 -3.8869 13.6271 13.8186 -2.3121 15.5372 5.026 5.5318 16.508 -6.3277 -5.7344 15.0627 14.0309 16.915 16.3407 15.434 15.2426 -7.3473 -7.9406 17.9701 18.5444 -3.3107 -3.843 -5.1376 -5.5343 -6.3162 -7.4496 -5.3423 -1.6935 -4.4391 18.163 17.5887 -7.6168 -7.0236 -7.6834 -12.2044 -12.1489 -12.3965 15.0299 13.9981 -10.9491 -1.3594 -4.105 -9.6357 19.2181 19.7924 -7.8896 -9.2168 -9.4644 -12.2315 -14.182 18.7739 18.5159 -10.9198 -9.03 -10.6765 -11.4111 -11.8899 -10.3191 -9.5371 -9.9338 -8.6762 -8.483 -13.7201 -15.1326 -17.2888 -16.2861 -16.8184 20.0551 19.0233 -15.0063 -15.0537 -14.1782 -9.5332 -8.5125 -9.1444 -2.9483 -18.0331 -12.7696 -18.661 -20.0551 -17.041 -6.8677 -7.8884 -20.281 -18.3095 -18.5572 -17.851 -19.471 -17.1864 -18.9341 -18.9815 -18.1059 8 8 5 6 5 5 6 6 6 5 5 8 8 8 8 6 5 8 8 5 6 6 5 8 8 8 8 8 8 8 8 43 43 46 52 55 63 64 74 80 87 88 89 89 100 101 105 106 109 110 111 116 123 124 128 128 131 131 133 135 136 138 132 133 50 23 25 26 27 28 30 31 33 100 101 109 110 36 37 115 115 39 40 17 42 131 132 133 135 136 138 139 139 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C0000030600000000000005801F400001E00100800000DBCE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1R)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[[2-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-1-methyl-hex-5-enyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-1-methyl-hex-5-enyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>R</I>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>R</I>)-1-[[2-[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-3-hydroxy-2-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[(2S)-2-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-2-methyl-1-oxidanylidene-hept-6-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-methyl-1-oxidanylidene-hept-6-en-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-(methylamino)ethanoylamino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1R)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[[2-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]-1-methyl-hex-5-enyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-1-methyl-hex-5-enyl]amino]-2-keto-1-methylol-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(sarcosylamino)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C95H154N24O21/c1-11-13-21-39-94(8,118-89(136)73(55-120)115-86(133)72(50-75(100)123)113-84(131)68(46-56(3)4)114-91(138)79(58(7)121)116-87(134)71(107-76(124)52-102-10)49-60-51-103-63-29-16-15-28-62(60)63)92(139)104-53-77(125)106-70(48-59-35-37-61(122)38-36-59)85(132)112-69(47-57(5)6)88(135)117-95(9,40-22-14-12-2)93(140)105-54-78(126)119-45-27-34-74(119)90(137)111-67(33-20-26-44-99)83(130)110-66(32-19-25-43-98)82(129)109-65(31-18-24-42-97)81(128)108-64(80(101)127)30-17-23-41-96/h11-12,15-16,28-29,35-38,51,56-58,64-74,79,102-103,120-122H,1-2,13-14,17-27,30-34,39-50,52-55,96-99H2,3-10H3,(H2,100,123)(H2,101,127)(H,104,139)(H,105,140)(H,106,125)(H,107,124)(H,108,128)(H,109,129)(H,110,130)(H,111,137)(H,112,132)(H,113,131)(H,114,138)(H,115,133)(H,116,134)(H,117,135)(H,118,136)/t58-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,79+,94-,95-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWQQPXIGBUHNFM-OCKYAFTKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1968.17539285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C95H154N24O21 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1968.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(C)(CCCC=C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)(CCCC=C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CNC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@](C)(CCCC=C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CCCC=C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CNC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1967.17203802 140 15 15 0 0 0 0 0 1 -1