(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

• ChemBase ID: 202386
• Molecular Formular: C27H36ClFN4O3
• Molecular Mass: 519.0511432
• Monoisotopic Mass: 518.24599693
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)[C@H](C(=O)NCc1ccc(F)cc1)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C27H35FN4O3.ClH/c1-18(2)24(26(34)30-17-20-8-10-22(28)11-9-20)31-25(33)21-12-14-32(15-13-21)27(35)23(29)16-19-6-4-3-5-7-19;/h3-11,18,21,23-24H,12-17,29H2,1-2H3,(H,30,34)(H,31,33);1H/t23-,24-;/m0./s1
• InChIKey: LIHAKWBUTTWSSM-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

Database IDs

• PubChem SID: 164258296
• PubChem CID: 52993915

CALCULATED PROPERTIES

• Acid pKa: 12.13169
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.03448036
• LogD (pH = 7.4): 1.7284577
• Log P: 2.42602
• Molar Refractivity: 132.9547 cm^3
• Polarizability: 51.629044 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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