BEJ
Summary
| Name: | N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] |
| Synonyms: | INHIBITOR BEA428 |
| Formula: | C42 H52 N6 O8 |
| Formal charge: | 0 |
| Formula weight: | 768.898 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-pyridin-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-pyridin-3-ylphenyl)methoxy]hexanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC)C(NC(=O)C(OCc2ccc(c1cccnc1)cc2)C(O)C(O)C(OCc4ccc(c3cccnc3)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)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)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)c2cccnc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cccnc4)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)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4 |
| 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)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4 |
| InChI | InChI | 1.03 | InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1 |
| InChIKey | InChI | 1.03 | FOBRXMROTNVGST-CXPJILFNSA-N |
