3JV
概要
| 表記: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide |
| 組成式: | C22 H29 N3 O3 S |
| 電荷: | 0 |
| 化学式量: | 415.549 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 | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[3-methyl-4-(1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-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(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | QBAUKFDDQIMOAJ-AEFFLSMTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3 |
| SMILES | CACTVS | 3.385 | Cc1cc(CNC(=O)[CH]2C[CH](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1c2cncs2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1c2cncs2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O |
