K64
Summary
| Name: | 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE |
| Synonyms: | (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROXY-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE |
| Formula: | C32 H37 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 575.718 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4R)-3-[(1R,3S)-1-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (3R,4R)-3-[(3S)-1-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-2-oxo-4-phenyl-butyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C |
| SMILES | CACTVS | 3.341 | Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccccc1CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccccc1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,28,31,36,40H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,28+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | WPVYXAHRMQZVED-BOBPPRSMSA-N |
