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

• ChemBase ID: 209091
• Molecular Formular: C27H35ClN4O3
• Molecular Mass: 499.0448
• Monoisotopic Mass: 498.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)Nc1ccc(cc1)C.Cl
• InChI: InChI=1S/C27H34N4O3.ClH/c1-19-9-11-22(12-10-19)29-26(33)24(18-20-6-3-2-4-7-20)30-25(32)21-13-16-31(17-14-21)27(34)23-8-5-15-28-23;/h2-4,6-7,9-12,21,23-24,28H,5,8,13-18H2,1H3,(H,29,33)(H,30,32);1H/t23-,24-;/m0./s1
• InChIKey: LLUVBZUXQFERJX-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265001
• PubChem CID: 44663622

CALCULATED PROPERTIES

• Acid pKa: 12.700088
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5230582
• LogD (pH = 7.4): 0.32566914
• Log P: 2.6839094
• Molar Refractivity: 133.2967 cm^3
• Polarizability: 51.151222 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds