996
Summary
| Name: | N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide |
| Formula: | C26 H40 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 440.621 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S,3R)-4-[[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)C)CC(C)(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | RUVGZLLBYDXKFE-WPFOTENUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@H]2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(Cc1ccccc1)C(CNC2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O |
