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

• ChemBase ID: 209513
• Molecular Formular: C23H35ClN4O3
• Molecular Mass: 451.002
• Monoisotopic Mass: 450.23976868
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)C(C)C)Nc1ccc(cc1)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc(cc1)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C23H34N4O3.ClH/c1-15(2)20(22(29)25-18-8-6-16(3)7-9-18)26-21(28)17-10-13-27(14-11-17)23(30)19-5-4-12-24-19;/h6-9,15,17,19-20,24H,4-5,10-14H2,1-3H3,(H,25,29)(H,26,28);1H/t19-,20-;/m0./s1
• InChIKey: QCNBYPOPAIHYBL-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265423
• PubChem CID: 44666691

CALCULATED PROPERTIES

• Acid pKa: 12.763356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2918906
• LogD (pH = 7.4): -0.44316742
• Log P: 1.9150783
• Molar Refractivity: 117.6733 cm^3
• Polarizability: 45.246025 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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