(4R)-3-[(2S,3S)-3-{[(2,6-Dimethylphenoxy)Acetyl]Amino}-2-Hydroxy-4-Phenylbutanoyl]-5,5-Dimethyl-N-(2-Methylphenyl)-1,3-Thiazolidine-4-Carboxamide

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Properties Simple | Detailed

Formula C33H39N3O5S
IUPAC Name (4r)-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-(o-tolyl)thiazolidine-4-carboxamide
Molecular Mass 589.745 g·mol−1
Heat of Formation -675.9 ± 16.7 kJ·mol−1
Dipole Moment 4.56 ± 1.08 D
Volume 736.43 Å 3
Surface Area 564.65 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -0.25 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-3-[(2s,3s)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-(2-methylphenyl)-1,3-thiazolidine-4-carboxamide
  • (4r)-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)-1-oxoethyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-n-(2-methylphenyl)-4-thiazolidinecarboxamide
  • (4r)-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-(2-methylphenyl)thiazolidine-4-carboxamide
  • kni-840
  • n-(3-{(4r)-5,5-dimethyl-4-[n-(2-methylphenyl)carbamoyl](1,3-thiazolidin-3-yl)}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)-2-(2,6-dimethylphenoxy)acetamide
InChIKey PNSOBDDAMSRPIN-BTIIJPOSSA-N
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