A1D5N
概要
| 表記: | (3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid |
| 別名: | CMF019 |
| 組成式: | C25 H33 N3 O3 S |
| 電荷: | 0 |
| 化学式量: | 455.613 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | VCQKKZXFASLXAH-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[C@@H](CC(C)C)CC(O)=O |
| SMILES | CACTVS | 3.385 | CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)N[C@@H](CC(C)C)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)NC(CC(C)C)CC(=O)O |
