L2T
概要
| 表記: | 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide |
| 組成式: | C36 H39 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 593.712 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-({(2S)-1-[(2-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxobutan-2-yl]benzamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]amino]-1-oxo-butan-2-yl]-4-phenylmethoxy-benzamide |
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(NCc1ccccc1C)C(NC(=O)C(NC(=O)c3ccc(OCc2ccccc2)cc3)C(O)C)CCc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccccc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C36H39N3O5/c1-25-11-9-10-16-30(25)23-37-35(42)32(22-17-27-12-5-3-6-13-27)38-36(43)33(26(2)40)39-34(41)29-18-20-31(21-19-29)44-24-28-14-7-4-8-15-28/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1 |
| InChIKey | InChI | 1.03 | PXUPYVNAOYVXDS-DJDPXSJISA-N |
