916
概要
| 表記: | N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide |
| 組成式: | C26 H38 N2 O3 S |
| 電荷: | 0 |
| 化学式量: | 458.657 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 | N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]ethanamide |
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(Cc1ccccc1)C(O)CNC2c3cc(sc3OC(C2)(C)C)CC(C)(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/t21-,22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | YLIBYDKWVPKMKX-RJGXRXQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@H]2CC(Oc3c2cc(s3)CC(C)(C)C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(Cc1ccccc1)C(CNC2CC(Oc3c2cc(s3)CC(C)(C)C)(C)C)O |
