Y9N
概要
| 表記: | N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
| 組成式: | C38 H40 F2 N6 O5 S |
| 電荷: | 0 |
| 化学式量: | 730.823 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 | N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S},3~{R})-1-[3,5-bis(fluoranyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
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 | COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(Nc2nc(ccn2)c2cccnc2)c(C)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C38H40F2N6O5S/c1-24(2)22-46(52(49,50)32-11-9-31(51-4)10-12-32)23-36(47)35(18-26-16-29(39)20-30(40)17-26)43-37(48)27-8-7-25(3)34(19-27)45-38-42-15-13-33(44-38)28-6-5-14-41-21-28/h5-17,19-21,24,35-36,47H,18,22-23H2,1-4H3,(H,43,48)(H,42,44,45)/t35-,36+/m0/s1 |
| InChIKey | InChI | 1.06 | PNZPHOMXHONUJG-MPQUPPDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc(c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
