(4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[(2-Isoquinolin-5-Yloxyacetyl)Amino]-3-Methylsulfanylpropanoyl]Amino]-4-Phenylbutanoyl]-1,3-Thiazolidine-4-Carboxamide
[CAS# 147318-81-8]

Identification

• Name: (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[(2-Isoquinolin-5-Yloxyacetyl)Amino]-3-Methylsulfanylpropanoyl]Amino]-4-Phenylbutanoyl]-1,3-Thiazolidine-4-Carboxamide
• Synonyms: (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[[2-(5-Isoquinolyloxy)Acetyl]Amino]-3-Methylsulfanyl-Propanoyl]Amino]-4-Phenyl-Butanoyl]Thiazolidine-4-Carboxamide; (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[[2-(5-Isoquinolyloxy)-1-Oxoethyl]Amino]-3-(Methylthio)-1-Oxopropyl]Amino]-1-Oxo-4-Phenylbutyl]-4-Thiazolidinecarboxamide; (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[[2-(5-Isoquinolyloxy)Acetyl]Amino]-3-(Methylthio)Propanoyl]Amino]-4-Phenyl-Butanoyl]Thiazolidine-4-Carboxamide
• Molecular Formula: C₃₃H₄₁N₅O₆S₂
• Molecular Weight: 667.84
• CAS Registry Number: 147318-81-8
• SMILES: [C@@H]4(N(C(=O)[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)COC1=CC=CC2=CN=CC=C12)CSC)CC3=CC=CC=C3)CSC4)C(=O)NC(C)(C)C
• InChI: 1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
• InChIKey: NJBBLOIWMSYVCQ-VZTVMPNDSA-N

Properties

• Density: 1.302g/cm³ (Cal.)
• Boiling point: 1045.332°C at 760 mmHg (Cal.)
• Flash point: 585.995°C (Cal.)

References

• (1): M. Doi, T. Kimura, T. Ishida and Y. Kiso. Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmet hyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide, Acta Cryst. (2004). B60, 433-437