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

• ChemBase ID: 209142
• Molecular Formular: C24H37ClN4O3
• Molecular Mass: 465.02858
• Monoisotopic Mass: 464.25541874
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)C(C)C)Nc1ccc(cc1)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C24H36N4O3.ClH/c1-4-17-7-9-19(10-8-17)26-23(30)21(16(2)3)27-22(29)18-11-14-28(15-12-18)24(31)20-6-5-13-25-20;/h7-10,16,18,20-21,25H,4-6,11-15H2,1-3H3,(H,26,30)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: ZQCYXRNZSBDSBN-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265052
• PubChem CID: 44663569

CALCULATED PROPERTIES

• Acid pKa: 12.781694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8473222
• LogD (pH = 7.4): 0.0013981651
• Log P: 2.359647
• Molar Refractivity: 122.2743 cm^3
• Polarizability: 47.084797 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