BSD
概要
| 表記: | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| 組成式: | C36 H42 N4 O6 S |
| 電荷: | 0 |
| 化学式量: | 658.807 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-5-(methyl-methylsulfonyl-amino)-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
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 | 10.04 | O=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(Cc3ccccc3)C(O)CNCc4cc(OC)ccc4)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccccc4)N(C)[S](C)(=O)=O)c1 |
| SMILES | CACTVS | 3.341 | COc1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccccc4)N(C)[S](C)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)[N@@](C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1 |
| InChIKey | InChI | 1.03 | HIQWWDCRULXYDF-SWROZOJRSA-N |
