(2S)-N-[(4-methylphenyl)methyl]-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride

• ChemBase ID: 210145
• Molecular Formular: C28H37ClN4O3
• Molecular Mass: 513.07138
• Monoisotopic Mass: 512.25541874
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)NCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C28H36N4O3.ClH/c1-20-9-11-22(12-10-20)19-30-27(34)25(18-21-6-3-2-4-7-21)31-26(33)23-13-16-32(17-14-23)28(35)24-8-5-15-29-24;/h2-4,6-7,9-12,23-25,29H,5,8,13-19H2,1H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: HIVRBJRKNKTQSO-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methylphenyl)methyl]-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(4-methylphenyl)methyl]-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride

Database IDs

• PubChem SID: 164266055
• PubChem CID: 44664984

CALCULATED PROPERTIES

• Acid pKa: 12.839189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8161546
• LogD (pH = 7.4): 0.032562736
• Log P: 2.390814
• Molar Refractivity: 136.3509 cm^3
• Polarizability: 53.002075 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds