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

• ChemBase ID: 209872
• Molecular Formular: C28H37ClN4O4
• Molecular Mass: 529.07078
• Monoisotopic Mass: 528.25033336
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)OCC)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)Cc1ccccc1.Cl
• InChI: InChI=1S/C28H36N4O4.ClH/c1-2-36-23-12-10-22(11-13-23)30-27(34)25(19-20-7-4-3-5-8-20)31-26(33)21-14-17-32(18-15-21)28(35)24-9-6-16-29-24;/h3-5,7-8,10-13,21,24-25,29H,2,6,9,14-19H2,1H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: UUTOKSHOJAMOCB-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265782
• PubChem CID: 44663968

CALCULATED PROPERTIES

• Acid pKa: 12.489999
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.83733964
• LogD (pH = 7.4): 0.011419247
• Log P: 2.3696246
• Molar Refractivity: 139.4673 cm^3
• Polarizability: 53.748447 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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