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

• ChemBase ID: 208414
• Molecular Formular: C24H37ClN4O4
• Molecular Mass: 481.02798
• Monoisotopic Mass: 480.25033336
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)C(C)C)Nc1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C24H36N4O4.ClH/c1-4-32-19-9-7-18(8-10-19)26-23(30)21(16(2)3)27-22(29)17-11-14-28(15-12-17)24(31)20-6-5-13-25-20;/h7-10,16-17,20-21,25H,4-6,11-15H2,1-3H3,(H,26,30)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: ARYXHGQJGRKXPD-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264324
• PubChem CID: 44664977

CALCULATED PROPERTIES

• Acid pKa: 12.527635
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.606172
• LogD (pH = 7.4): -0.7574159
• Log P: 1.6007936
• Molar Refractivity: 123.8439 cm^3
• Polarizability: 47.849983 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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