AYH
Summary
| Name: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide |
| Synonyms: | (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecarboxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hydroxy-pentyl)-amide |
| Formula: | C29 H47 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 501.701 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (1R,3S)-3-(2-acetamidopropan-2-yl)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenyl-hexan-2-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(C)=O |
| SMILES | CACTVS | 3.352 | CCCCNC(=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCC[CH](C2)C(C)(C)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCNC(=O)[C@H](C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCNC(=O)C(C)CC(C(Cc1ccccc1)NC(=O)C2CCCC(C2)C(C)(C)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C29H47N3O4/c1-6-7-16-30-27(35)20(2)17-26(34)25(18-22-12-9-8-10-13-22)31-28(36)23-14-11-15-24(19-23)29(4,5)32-21(3)33/h8-10,12-13,20,23-26,34H,6-7,11,14-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,33)/t20-,23-,24+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | NGUMIHCAWWHVPZ-MTKOPPBXSA-N |
