Z2V
Summary
| Name: | N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide |
| Formula: | C22 H28 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 400.468 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1R,3S,5S)-3-[(1R)-2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl}benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},3~{S},5~{S})-3-[(1~{R})-2-[2,6-bis(oxidanylidene)piperidin-4-yl]-1-oxidanyl-ethyl]-1,5-dimethyl-4-oxidanylidene-cyclohexyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CC(CC(O)C2CC(C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C22H28N2O5/c1-13-11-22(2,24-21(29)15-6-4-3-5-7-15)12-16(20(13)28)17(25)8-14-9-18(26)23-19(27)10-14/h3-7,13-14,16-17,25H,8-12H2,1-2H3,(H,24,29)(H,23,26,27)/t13-,16-,17+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | HNMIURKVBYLOSU-NYGMARBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@](C)(C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C[CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@@](C[C@H](C1=O)[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3ccccc3 |
