X24
概要
| 表記: | TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE |
| 組成式: | C30 H38 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 502.648 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate |
| OpenEye OEToolkits | 1.6.1 | tert-butyl N-[[4-[[[2-[4-(aminomethyl)phenyl]quinolin-4-yl]carbonylamino]methyl]cyclohexyl]methyl]carbamate |
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 | 10.04 | O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4 |
| SMILES | CACTVS | 3.352 | CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN |
| InChI | InChI | 1.03 | InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22- |
| InChIKey | InChI | 1.03 | XMVDERVZJOZBTJ-HZCBDIJESA-N |
