MDL
概要
| 表記: | [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE |
| 組成式: | C28 H29 F5 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 564.547 Da |
| 分子種別: | peptide-like |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-methyl-D-phenylalanyl-N-[(2S)-4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]-N-[(2S)-4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxo-pentan-2-yl]pyrrolidine-2-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)C(F)(F)C(F)(F)F)Cc2c1ccccc1nc2)C4N(C(=O)C(NC)Cc3ccccc3)CCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F |
| SMILES | CACTVS | 3.370 | CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)C(F)(F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)C(C(F)(F)F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | WFJABZVISMTOSO-ZRBLBEILSA-N |
