BEC
Summary
| Name: | [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE |
| Synonyms: | INHIBITOR BEA388 |
| Formula: | C35 H43 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 633.731 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC4c3ccccc3CC4O)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)C |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)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]1c2ccccc2C[C@H]1O)OCc3ccccc3)O)O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1c2ccccc2CC1O)OCc3ccccc3)O)O)OCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | VZNNJZGVQVNHCM-CDNLURBZSA-N |
