(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide; sulfuric acid

• ChemBase ID: 70511
• Molecular Formular: C36H49N5O8S
• Molecular Mass: 711.86796
• Monoisotopic Mass: 711.33018455
• SMILES: N1([C@@H](CN(CC1)Cc1cnccc1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@@H]1[C@@H](Cc2ccccc12)O)Cc1ccccc1)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
• InChIKey: NUBQKPWHXMGDLP-BDEHJDMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide; sulfuric acid
• IUPAC Traditional name: indinavir; sulfuric acid
• Synonyms: Indinavir sulfate; Crixivan; Indinavir Indinavir

Database IDs

• CAS Number: 157810-81-6
• MDL Number: MFCD00920346
• PubChem SID: 162036226
• PubChem CID: 5462355

CALCULATED PROPERTIES

• Acid pKa: 13.191399
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.94213057
• LogD (pH = 7.4): 2.5233755
• Log P: 2.8099308
• Molar Refractivity: 175.8941 cm^3
• Polarizability: 68.852844 Å^3
• Polar Surface Area: 118.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: Proteasome

Product Information

• Purity: 95+%
• Salt Data: Sulfate