BE6
Summary
| Name: | (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE |
| Synonyms: | HIV-1 INHIBITOR |
| Formula: | C38 H36 F4 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 724.695 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4R,5R)-2,5-bis[(2,5-difluorobenzyl)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[(2,5-difluorophenyl)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 | Fc1cc(c(F)cc1)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4cc(F)ccc4F)C(=O)NC6c5ccccc5CC6O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cc(F)ccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4cc(F)ccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
| SMILES | CACTVS | 3.341 | O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cc(F)ccc3F)[CH](O)[CH](O)[CH](OCc4cc(F)ccc4F)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)OCc5cc(ccc5F)F)O)O)OCc6cc(ccc6F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5cc(ccc5F)F)O)O)OCc6cc(ccc6F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C38H36F4N2O8/c39-23-9-11-27(41)21(13-23)17-51-35(37(49)43-31-25-7-3-1-5-19(25)15-29(31)45)33(47)34(48)36(52-18-22-14-24(40)10-12-28(22)42)38(50)44-32-26-8-4-2-6-20(26)16-30(32)46/h1-14,29-36,45-48H,15-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | MHRYDJWKKUNWJY-JQFCFGFHSA-N |
