A1H1K
概要
| 表記: | ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide |
| 組成式: | C29 H34 Cl N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 568.13 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 | ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-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 |
| InChI | InChI | 1.06 | InChI=1S/C29H34ClN5O3S/c1-29(2,3)25(33-26(36)24-11-8-16-39-24)27(37)32-23(17-20-9-6-5-7-10-20)28(38)34(4)35(19-31)18-21-12-14-22(30)15-13-21/h5-16,19,23,25,31H,17-18H2,1-4H3,(H,32,37)(H,33,36)/b31-19-/t23-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | KRDFOVBETAPJMT-JNNRUENRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\N(Cc1ccc(cc1)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(Cc2ccc(cc2)Cl)C=N)NC(=O)c3cccs3 |
