(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(piperazin-1-yl)pentanamide hydrochloride

• ChemBase ID: 166677
• Molecular Formular: C25H34ClN3O3
• Molecular Mass: 460.00876
• Monoisotopic Mass: 459.22886964
• SMILES: N1CCN(CC1)C[C@H](C[C@H](C(=O)N[C@H]1c2c(C[C@H]1O)cccc2)Cc1ccccc1)O.Cl
• Canonical SMILES: O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCNCC1.Cl
• InChI: InChI=1S/C25H33N3O3.ClH/c29-21(17-28-12-10-26-11-13-28)15-20(14-18-6-2-1-3-7-18)25(31)27-24-22-9-5-4-8-19(22)16-23(24)30;/h1-9,20-21,23-24,26,29-30H,10-17H2,(H,27,31);1H/t20-,21+,23-,24+;/m1./s1
• InChIKey: AIMAHZQXMQBODN-JIYLFXFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(piperazin-1-yl)pentanamide hydrochloride
• IUPAC Traditional name: (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(piperazin-1-yl)pentanamide hydrochloride
• Synonyms: Des(3-pyridylmethyl tert-Butylaminocarbonyl) Indinavir Hydrochloride

Database IDs

• PubChem SID: 162260810
• PubChem CID: 71315822

CALCULATED PROPERTIES

• Acid pKa: 13.415585
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4117872
• LogD (pH = 7.4): -0.081537135
• Log P: 1.7594495
• Molar Refractivity: 121.7893 cm^3
• Polarizability: 47.902287 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D297405

Des(3-pyridylmethyl tert-Butylaminocarbonyl) Indinavir is an analogue of Indinavir (I525000).