1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate

• ChemBase ID: 312891
• Molecular Formular: C40H53N7O5S2
• Molecular Mass: 776.02272
• Monoisotopic Mass: 775.35495983
• SMILES: c1(CN(C(=O)N[C@H](C(=O)N[C@H](CC[C@@H](NC(=O)OCc2cncs2)Cc2ccccc2)Cc2ccccc2)CCN2CCOCC2)C)csc(n1)C(C)C
• Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1
• InChI: InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
• InChIKey: ZCIGNRJZKPOIKD-CQXVEOKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
• IUPAC Traditional name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
• Synonyms: Cobicistat (GS-9350)

Database IDs

• CAS Number: 1004316-88-4

CALCULATED PROPERTIES

• Acid pKa: 14.178095
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.7672913
• LogD (pH = 7.4): 4.907537
• Log P: 4.9852805
• Molar Refractivity: 211.4893 cm^3
• Polarizability: 82.06936 Å^3
• Polar Surface Area: 138.02 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: P450 (e.g. CYP17)

Product Information

• Salt Data: Free Base