6VS
概要
| 表記: | 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide |
| 組成式: | C27 H46 N6 O4 |
| 電荷: | 0 |
| 化学式量: | 518.692 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.5 | 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | ISBMTDVOSWIALV-RTWAWAEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COCCCNc1nc(ncc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C |
