V1P
概要
| 表記: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide |
| 組成式: | C24 H35 N5 O4 |
| 電荷: | 0 |
| 化学式量: | 457.566 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 | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 5-[(1~{S})-1-[(1-methylazetidin-3-yl)carbonylamino]-7,7-bis(oxidanyl)nonyl]-2-phenyl-1~{H}-imidazole-4-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(C1CN(C)C1)NC(CCCCCC(CC)(O)O)c3nc(c2ccccc2)nc3C(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H35N5O4/c1-3-24(32,33)13-9-5-8-12-18(26-23(31)17-14-29(2)15-17)19-20(21(25)30)28-22(27-19)16-10-6-4-7-11-16/h4,6-7,10-11,17-18,32-33H,3,5,8-9,12-15H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | MYVMGGDKZVVQFO-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CCCCC[C@@H](c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CCCCCC(c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O |
