4UQ
概要
| 表記: | 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide |
| 組成式: | C33 H40 N6 O4 |
| 電荷: | 0 |
| 化学式量: | 584.708 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 | 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 6-[(3R)-3-[(4-tert-butylphenyl)carbonylamino]piperidin-1-yl]-2-[(4-morpholin-4-ylcarbonylphenyl)amino]pyridine-3-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 |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)Nc4nc(N2CC(CCC2)NC(c3ccc(cc3)C(C)(C)C)=O)ccc4C(N)=O)C(=O)N5CCOCC5 |
| InChI | InChI | 1.03 | InChI=1S/C33H40N6O4/c1-33(2,3)24-10-6-22(7-11-24)31(41)36-26-5-4-16-39(21-26)28-15-14-27(29(34)40)30(37-28)35-25-12-8-23(9-13-25)32(42)38-17-19-43-20-18-38/h6-15,26H,4-5,16-21H2,1-3H3,(H2,34,40)(H,35,37)(H,36,41)/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | HIYRPMYMGBHLMP-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)C(=O)N[CH]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)c1ccc(cc1)C(=O)NC2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N |
