698
Summary
| Name: | (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID |
| Formula: | C24 H30 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 458.57 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,4S,5R)-1-(4-tert-butylphenyl)carbonyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C3CC(N(C(=O)c1ccc(cc1)C(C)(C)C)C3c2nccs2)(C(=O)O)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | SWYJAQWTBADJTB-RHGYRFJNSA-N |
