33H
Summary
| Name: | 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid |
| Formula: | C24 H33 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 447.588 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[(2R,5R)-5-cyclohexyl-3-oxidanylidene-2-[(2R)-2-oxidanylpropyl]morpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C |
| InChI | InChI | 1.03 | InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | HBHITDKHOXLFLK-UIAACRFSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C |
| SMILES | CACTVS | 3.385 | C[CH](O)C[CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](C[C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(CC1C(=O)N(C(CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O |
