JKL
Summary
| Name: | (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide |
| Formula: | C27 H37 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 451.601 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1ccc(cc1)N(C(=O)CC(C)O)C(c1cccnc1)C(=O)NC1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C27H37N3O3/c1-19(31)17-24(32)30(23-14-12-21(13-15-23)27(2,3)4)25(20-9-8-16-28-18-20)26(33)29-22-10-6-5-7-11-22/h8-9,12-16,18-19,22,25,31H,5-7,10-11,17H2,1-4H3,(H,29,33)/t19-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | FQCVOMNESMUUJL-KBMIEXCESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)CC(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | C[CH](O)CC(=O)N([CH](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCCCC3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3)O |
