VEP
概要
| 表記: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| 組成式: | C25 H33 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 423.548 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-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(oxan-4-ylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide |
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 | N(C1CCOCC1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)CC |
| InChI | InChI | 1.03 | InChI=1S/C25H33N3O3/c1-5-22(29)28(21-10-8-19(9-11-21)25(2,3)4)23(18-7-6-14-26-17-18)24(30)27-20-12-15-31-16-13-20/h6-11,14,17,20,23H,5,12-13,15-16H2,1-4H3,(H,27,30)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | RRENCBKXJJGAMC-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N([C@@H](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)N([CH](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCOCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCOCC3 |
