G0J
概要
| 表記: | Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide |
| 組成式: | C29 H36 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 488.621 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 | Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]amino]-3-phenyl-propan-2-yl]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 | 12.01 | C(=O)(C(Cc1ccccc1)NCC(NC(=O)OC(C)(C)C)Cc2ccccc2)NCc3cccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)21-31-26(18-23-13-8-5-9-14-23)27(34)32-20-24-15-10-16-30-19-24/h4-16,19,25-26,31H,17-18,20-21H2,1-3H3,(H,32,34)(H,33,35)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | RLXQYSRXFSZPNG-IZZNHLLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCc3cccnc3 |
