BE3
Summary
| Name: | N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] |
| Synonyms: | INHIBITOR BEA403 |
| Formula: | C38 H38 F2 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 688.714 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4R,5R)-2,5-bis[(3-fluorobenzyl)oxy]-3,4-dihydroxy-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,4R,5R)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1cccc(c1)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4cccc(F)c4)C(=O)NC6c5ccccc5CC6O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc(F)c3)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
| SMILES | CACTVS | 3.341 | O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cccc(F)c3)[CH](O)[CH](O)[CH](OCc4cccc(F)c4)C(=O)N[CH]5[CH](O)Cc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)OCc5cccc(c5)F)O)O)OCc6cccc(c6)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5cccc(c5)F)O)O)OCc6cccc(c6)F)O |
| InChI | InChI | 1.03 | InChI=1S/C38H38F2N2O8/c39-25-11-5-7-21(15-25)19-49-35(37(47)41-31-27-13-3-1-9-23(27)17-29(31)43)33(45)34(46)36(50-20-22-8-6-12-26(40)16-22)38(48)42-32-28-14-4-2-10-24(28)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | FSNSRNCFARXZOP-JQFCFGFHSA-N |
