WR2
概要
| 表記: | (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE |
| 組成式: | C20 H33 N5 O5 S |
| 電荷: | 0 |
| 化学式量: | 455.572 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2R,3R)-N~1~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide |
| OpenEye OEToolkits | 1.5.0 | (2R,3R)-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylcarbonylamino)methyl]butanediamide |
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 | 10.04 | O=C(NCC(C(=O)NO)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)c1nccs1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | GAHIXYNNFMCKFQ-HZSPNIEDSA-N |
