072
Summary
| Name: | (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE |
| Synonyms: | THIAZOLIDINONE GW0072 |
| Formula: | C37 H46 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 614.837 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[4-[(2S,5S)-5-[2-(bis(phenylmethyl)amino)-2-oxo-ethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCCC[CH]1S[CH](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCC[C@H]1N(C(=O)[C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCC1N(C(=O)C(S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1 |
| InChIKey | InChI | 1.03 | GHJJBEKMPCOSRH-LRHLLKFHSA-N |
