C0C
概要
表記: | 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide |
組成式: | C26 H30 Cl N3 O3 |
電荷: | 0 |
化学式量: | 467.988 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 | 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide |
OpenEye OEToolkits | 2.0.7 | (2~{R})-1-[1-(4-chlorophenyl)cyclopentyl]carbonyl-~{N}-[[3-(methylcarbamoyl)phenyl]methyl]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(NCc1cccc(c1)C(=O)NC)C1CCCN1C(=O)C1(CCCC1)c1ccc(Cl)cc1 |
InChI | InChI | 1.03 | InChI=1S/C26H30ClN3O3/c1-28-23(31)19-7-4-6-18(16-19)17-29-24(32)22-8-5-15-30(22)25(33)26(13-2-3-14-26)20-9-11-21(27)12-10-20/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,28,31)(H,29,32)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | FKSCOWJURPRAGR-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1 |
SMILES | CACTVS | 3.385 | CNC(=O)c1cccc(CNC(=O)[CH]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cccc(c1)CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cccc(c1)CNC(=O)C2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl |