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

• ChemBase ID: 214045
• Molecular Formular: C23H34ClN3O4
• Molecular Mass: 451.98676
• Monoisotopic Mass: 451.22378426
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1)C.Cl
• InChI: InChI=1S/C23H33N3O4.ClH/c1-3-16(2)19(21(28)29)25-22(30)23(17-8-5-4-6-9-17)11-14-26(15-12-23)20(27)18-10-7-13-24-18;/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,25,30)(H,28,29);1H/t16?,18-,19-;/m0./s1
• InChIKey: UEFUCKKHEILNAA-DACWGNRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269955
• PubChem CID: 44664679

CALCULATED PROPERTIES

• Acid pKa: 3.6908646
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37521678
• LogD (pH = 7.4): -0.37123492
• Log P: -0.37043124
• Molar Refractivity: 113.5518 cm^3
• Polarizability: 44.64331 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