20U
概要
| 表記: | (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| 組成式: | C30 H29 Cl2 F N4 O3 |
| 電荷: | 0 |
| 化学式量: | 583.481 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 | (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (2'R,3R,3'S,5'S)-N-(4-aminocarbonylphenyl)-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-2-oxidanylidene-spiro[1H-indole-3,4'-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(N)c1ccc(cc1)NC(=O)C5NC(C2(c3c(NC2=O)cc(Cl)cc3)C5c4cccc(Cl)c4F)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H29Cl2FN4O3/c1-29(2,3)14-22-30(19-12-9-16(31)13-21(19)36-28(30)40)23(18-5-4-6-20(32)24(18)33)25(37-22)27(39)35-17-10-7-15(8-11-17)26(34)38/h4-13,22-23,25,37H,14H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t22-,23-,25+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | KALNCVZAFDQICX-AMKZZFPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)Nc5ccc(cc5)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)Nc5ccc(cc5)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)Nc4ccc(cc4)C(=O)N)c5cccc(c5F)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)Nc4ccc(cc4)C(=O)N)c5cccc(c5F)Cl |
