BLL
Summary
| Name: | (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE |
| Formula: | C40 H44 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 648.787 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-diphenethyl-hexanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2c1ccccc1CC2O)C(CCc3ccccc3)C(O)C(O)C(C(=O)NC5c4ccccc4CC5O)CCc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](CCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
| SMILES | CACTVS | 3.341 | O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](CCc3ccccc3)[CH](O)[CH](O)[CH](CCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC[C@H]([C@H]([C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCC(C(C(C(CCc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)O)C(=O)NC5c6ccccc6CC5O |
| InChI | InChI | 1.03 | InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | GQKBYZPVKVXMJL-LAFNQVRVSA-N |
