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

• ChemBase ID: 208504
• Molecular Formular: C24H37ClN4O3
• Molecular Mass: 465.02858
• Monoisotopic Mass: 464.25541874
• SMILES: N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C24H36N4O3.ClH/c1-16(2)21(23(30)26-15-18-8-6-17(3)7-9-18)27-22(29)19-10-13-28(14-11-19)24(31)20-5-4-12-25-20;/h6-9,16,19-21,25H,4-5,10-15H2,1-3H3,(H,26,30)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: YUQZUMASDNWIOX-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264414
• PubChem CID: 44664846

CALCULATED PROPERTIES

• Acid pKa: 12.9184065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5849869
• LogD (pH = 7.4): -0.73627365
• Log P: 1.6219829
• Molar Refractivity: 120.7275 cm^3
• Polarizability: 47.094715 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: Derivatives & analogs of Natural Compounds