(2S)-3-phenyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

• ChemBase ID: 214190
• Molecular Formular: C26H32ClN3O4
• Molecular Mass: 486.00298
• Monoisotopic Mass: 485.2081342
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C26H31N3O4.ClH/c30-23(21-12-7-15-27-21)29-16-13-26(14-17-29,20-10-5-2-6-11-20)25(33)28-22(24(31)32)18-19-8-3-1-4-9-19;/h1-6,8-11,21-22,27H,7,12-18H2,(H,28,33)(H,31,32);1H/t21-,22-;/m0./s1
• InChIKey: IGIRBUTUFVJGIZ-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270100
• PubChem CID: 44664424

CALCULATED PROPERTIES

• Acid pKa: 3.6261609
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.050205752
• LogD (pH = 7.4): -0.046976056
• Log P: -0.046157602
• Molar Refractivity: 124.5742 cm^3
• Polarizability: 48.701897 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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