1SO
Summary
| Name: | (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| Formula: | C19 H30 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 394.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,4R,5R)-4-acetamido-3-[4-(2-oxidanylpropan-2-yl)-1,2,3-triazol-1-yl]-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2=CC(n1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2 |
| InChI | InChI | 1.03 | InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | SHZLGTIBAVWRQZ-ZMSDIMECSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O |
| SMILES | CACTVS | 3.370 | CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O |
