UDB
概要
| 表記: | (S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)ureido)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanamide |
| 組成式: | C21 H30 F2 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 440.484 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-[(3,5-difluorophenyl)carbamoyl]-3-methyl-L-valyl-N~2~-(cyclopentylmethyl)-N-hydroxyglycinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-[[3,5-bis(fluoranyl)phenyl]carbamoylamino]-N-(cyclopentylmethyl)-3,3-dimethyl-N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]butanamide |
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 | Fc1cc(cc(F)c1)NC(=O)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | AJAVBMXPKQJMJH-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO |
| SMILES | CACTVS | 3.370 | CC(C)(C)[CH](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2cc(cc(c2)F)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(C)C(C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2cc(cc(c2)F)F |
