P2F
概要
| 表記: | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide |
| 組成式: | C38 H52 N4 O6 S |
| 電荷: | 0 |
| 化学式量: | 692.908 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 | 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N'-[(2S,3R)-3-hydroxy-4-{[2-(3-methoxyphenyl)propan-2-yl]amino}-1-phenylbutan-2-yl]-N,N-dipropylbenzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.9.2 | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-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 | 12.01 | O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc1)C(O)CNC(c2cccc(OC)c2)(C)C)cc(C(=O)N(CCC)CCC)c3)CCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C38H52N4O6S/c1-6-18-41(19-7-2)37(45)30-23-29(24-32(25-30)42-20-11-12-21-49(42,46)47)36(44)40-34(22-28-14-9-8-10-15-28)35(43)27-39-38(3,4)31-16-13-17-33(26-31)48-5/h8-10,13-17,23-26,34-35,39,43H,6-7,11-12,18-22,27H2,1-5H3,(H,40,44)/t34-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | KCQAMDDVQXZDMS-OIDHKYIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCC[S]4(=O)=O |
| SMILES | CACTVS | 3.385 | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCC[S]4(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)c4cccc(c4)OC)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)c4cccc(c4)OC)O |
