HZF
Summary
| Name: | (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid |
| Formula: | C22 H28 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 412.482 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R},5~{S})-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H28N4O4/c1-4-17(5-2)30-20-12-16(22(28)29)11-19(21(20)23-14(3)27)26-13-18(24-25-26)15-9-7-6-8-10-15/h6-10,12-13,17,19-21H,4-5,11H2,1-3H3,(H,23,27)(H,28,29)/t19-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | GPEBJEGIHZQYIK-PWRODBHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)c3ccccc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)c3ccccc3)C(=O)O |
