IXS
概要
| 表記: | N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide |
| 組成式: | C34 H44 F N5 O5 S |
| 電荷: | 0 |
| 化学式量: | 653.807 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)-1-benzyl-2-({(1S)-1-methyl-2-[(2-methylpropyl)amino]-2-oxoethyl}amino)ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-(methyl-methylsulfonyl-amino)-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxo-propan-2-yl]amino]-3-phenyl-propan-2-yl]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(c1cc(cc(c1)C(=O)NC(c2ccc(F)cc2)C)C(=O)NC(Cc3ccccc3)CNC(C(=O)NCC(C)C)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccc(F)cc3)N(C)[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CC(C)CNC(=O)[CH](C)NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccc(F)cc3)N(C)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CNC(=O)C(C)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccc(cc3)F |
| InChI | InChI | 1.03 | InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | FZTXBRKPIRTQCY-QEGDFHJFSA-N |
