998
概要
| 表記: | N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE |
| 別名: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE |
| 組成式: | C25 H38 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 442.594 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 | N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-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 | 10.04 | O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C |
| SMILES | CACTVS | 3.341 | CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC |
| InChI | InChI | 1.03 | InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | JUJIMRZGUBTJRV-NASSWSRMSA-N |
