BEG
概要
| 表記: | 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE] |
| 別名: | INHIBITOR BEA425 |
| 組成式: | C38 H40 N2 O7 |
| 電荷: | 0 |
| 化学式量: | 636.733 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 | (2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,5R)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide |
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(NC2c1ccccc1CC2O)C(OCc3ccccc3)CC(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
| SMILES | CACTVS | 3.341 | O[CH](C[CH](OCc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CO[C@H](C[C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)COC(CC(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)C(=O)NC5c6ccccc6CC5O |
| InChI | InChI | 1.03 | InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1 |
| InChIKey | InChI | 1.03 | AHAVBKNGKPWROK-UMFPTGFGSA-N |
