VAC
Summary
| Name: | N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE |
| Formula: | C39 H42 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 618.761 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide |
| OpenEye OEToolkits | 1.5.0 | (2R,6R)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethyl)heptanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CC(C(=O)NC5c4ccccc4CC5O)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
| SMILES | CACTVS | 3.341 | O[CH](C[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)C[CH](Cc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@H](CC(C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)C(=O)NC5c6ccccc6CC5O |
| InChI | InChI | 1.03 | InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1 |
| InChIKey | InChI | 1.03 | NNOFYWJFSHHUJW-NDYAMACHSA-N |
