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

• ChemBase ID: 212235
• Molecular Formular: C27H36ClFN4O3
• Molecular Mass: 519.0511432
• Monoisotopic Mass: 518.24599693
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)Cc2ccccc2)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C27H35FN4O3.ClH/c1-18(2)16-23(29)27(35)32-14-12-20(13-15-32)25(33)31-24(17-19-6-4-3-5-7-19)26(34)30-22-10-8-21(28)9-11-22;/h3-11,18,20,23-24H,12-17,29H2,1-2H3,(H,30,34)(H,31,33);1H/t23-,24-;/m0./s1
• InChIKey: NJJSVIICFKRUGP-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268145
• PubChem CID: 52994151

CALCULATED PROPERTIES

• Acid pKa: 11.989722
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.41041642
• LogD (pH = 7.4): 2.02558
• Log P: 3.0857303
• Molar Refractivity: 134.5785 cm^3
• Polarizability: 51.620167 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: Derivatives & analogs of Natural Compounds