2-{2-Hydroxy-3-[(3-Hydroxy-2-Methylbenzoyl)Amino]-4-(Phenylsulfanyl)Butyl}-N-(1-Hydroxy-2-Methyl-2-Propanyl)Decahydro-3-Isoquinolinecarboxamide
[CAS# 213135-56-9]

Identification

• Name: 2-{2-Hydroxy-3-[(3-Hydroxy-2-Methylbenzoyl)Amino]-4-(Phenylsulfanyl)Butyl}-N-(1-Hydroxy-2-Methyl-2-Propanyl)Decahydro-3-Isoquinolinecarboxamide
• Synonyms: Nelfinavir Hydroxy-tert-butylamide
• Molecular Formula: C₃₂H₄₅N₃O₅S
• Molecular Weight: 583.78
• CAS Registry Number: 213135-56-9
• SMILES: Cc1c(cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)CO)O
• InChI: 1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)
• InChIKey: SLEPDNKZXLVSOH-UHFFFAOYSA-N

Properties

• Density: 1.268g/cm³ (Cal.)
• Boiling point: 827.579°C at 760 mmHg (Cal.)
• Flash point: 454.304°C (Cal.)
• Refractive index: 1.63 (Cal.)