BEE
概要
| 表記: | N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] |
| 別名: | INHIBITOR BEA409 |
| 組成式: | C40 H50 N4 O8 S2 |
| 電荷: | 0 |
| 化学式量: | 778.977 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,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-thiophen-3-ylbenzyl)oxy]hexanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis[(4-thiophen-3-ylphenyl)methoxy]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(NC)C(NC(=O)C(OCc2ccc(c1ccsc1)cc2)C(O)C(O)C(OCc4ccc(c3ccsc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cscc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cscc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cscc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cscc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCc1ccc(cc1)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4 |
| InChI | InChI | 1.03 | InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1 |
| InChIKey | InChI | 1.03 | AJZAPEZJWWQJHC-UWNKZCSISA-N |
