(2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(4-fluorophenyl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 212796
• Molecular Formular: C26H34ClFN4O3
• Molecular Mass: 505.0245632
• Monoisotopic Mass: 504.23034687
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)Cc2ccccc2)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C26H33FN4O3.ClH/c1-17(2)23(28)26(34)31-14-12-19(13-15-31)24(32)30-22(16-18-6-4-3-5-7-18)25(33)29-21-10-8-20(27)9-11-21;/h3-11,17,19,22-23H,12-16,28H2,1-2H3,(H,29,33)(H,30,32);1H/t22-,23-;/m0./s1
• InChIKey: HJGIFQGMJFPXAE-SJEIDVEUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268706
• PubChem CID: 52994171

CALCULATED PROPERTIES

• Acid pKa: 12.139862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9795819E-4
• LogD (pH = 7.4): 1.5844449
• Log P: 2.7191153
• Molar Refractivity: 129.9005 cm^3
• Polarizability: 49.782227 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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