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

• ChemBase ID: 212405
• Molecular Formular: C24H30ClFN4O3
• Molecular Mass: 476.9714032
• Monoisotopic Mass: 476.19904674
• SMILES: N1(C(=O)[C@@H](N)C)CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)Cc2ccccc2)CC1.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H](N)C)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C24H29FN4O3.ClH/c1-16(26)24(32)29-13-11-18(12-14-29)22(30)28-21(15-17-5-3-2-4-6-17)23(31)27-20-9-7-19(25)8-10-20;/h2-10,16,18,21H,11-15,26H2,1H3,(H,27,31)(H,28,30);1H/t16-,21-;/m0./s1
• InChIKey: QPDBKRSRKBLTSS-ZOEDVAEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268315
• PubChem CID: 52994158

CALCULATED PROPERTIES

• Acid pKa: 12.060273
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81850696
• LogD (pH = 7.4): 0.8110541
• Log P: 1.8316201
• Molar Refractivity: 120.9049 cm^3
• Polarizability: 46.108208 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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