ZPY
概要
| 表記: | ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate |
| 組成式: | C34 H38 F N5 O7 S |
| 電荷: | 0 |
| 化学式量: | 679.758 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 | ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate |
| OpenEye OEToolkits | 1.7.6 | ethyl 1-[(2S,3S)-3-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]carbonylamino]-2-oxidanyl-4-phenyl-butyl]pyrazole-4-carboxylate |
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 | Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3ncc(C(=O)OCC)c3)Cc4ccccc4)C |
| InChI | InChI | 1.03 | InChI=1S/C34H38FN5O7S/c1-5-47-34(44)27-19-36-40(20-27)21-31(41)30(15-23-9-7-6-8-10-23)38-33(43)26-16-25(17-29(18-26)39(3)48(4,45)46)32(42)37-22(2)24-11-13-28(35)14-12-24/h6-14,16-20,22,30-31,41H,5,15,21H2,1-4H3,(H,37,42)(H,38,43)/t22-,30+,31+/m1/s1 |
| InChIKey | InChI | 1.03 | MTFQLBNDNYIGHD-OJXBSAKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCOC(=O)c1cnn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)c1cnn(c1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccc(cc4)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)c1cnn(c1)CC(C(Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccc(cc4)F)O |
