GJJ
概要
| 表記: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide |
| 組成式: | C24 H30 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 450.533 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-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 2-[[4-(~{tert}-butylcarbamoyl)phenyl]amino]-6-[(3~{S})-3-(prop-2-enoylamino)pyrrolidin-1-yl]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 | c2(Nc1ccc(C(NC(C)(C)C)=O)cc1)c(C(=O)N)ccc(n2)N3CCC(NC(=O)\C=C)C3 |
| InChI | InChI | 1.03 | InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | AYRMUHGKVWLINC-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N3CC[C@@H](C3)NC(=O)C=C)cc1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N3CC[CH](C3)NC(=O)C=C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)NC(=O)c1ccc(cc1)Nc2c(ccc(n2)N3CC[C@@H](C3)NC(=O)C=C)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)NC(=O)c1ccc(cc1)Nc2c(ccc(n2)N3CCC(C3)NC(=O)C=C)C(=O)N |
