K64

3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE

Created: 2002-10-14
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count3
Bond Count81
Aromatic Bond Count18
2D diagram of K64
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Chemical Component Summary

Name3-[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
Systematic Name (OpenEye OEToolkits)(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
FormulaC32 H37 N3 O5 S
Molecular Weight575.718
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C
SMILESCACTVS3.341Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
Canonical SMILESCACTVS3.341 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccccc1CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
InChIInChI1.03 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
InChIKeyInChI1.03 WPVYXAHRMQZVED-BOBPPRSMSA-N

Related Resource References

Resource NameReference
PubChem 49867186