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

• ChemBase ID: 203133
• Molecular Formular: C28H37FN4O3
• Molecular Mass: 496.6167832
• Monoisotopic Mass: 496.28496928
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2c(F)cccc2)Cc2ccccc2)CC1)[C@H](CC(C)C)N
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccccc1F)Cc1ccccc1)N)C
• InChI: InChI=1S/C28H37FN4O3/c1-19(2)16-24(30)28(36)33-14-12-21(13-15-33)26(34)32-25(17-20-8-4-3-5-9-20)27(35)31-18-22-10-6-7-11-23(22)29/h3-11,19,21,24-25H,12-18,30H2,1-2H3,(H,31,35)(H,32,34)/t24-,25-/m0/s1
• InChIKey: OOWPUWVGGBAGPD-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259043
• PubChem CID: 16400553

CALCULATED PROPERTIES

• Acid pKa: 12.093985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11731859
• LogD (pH = 7.4): 1.7324831
• Log P: 2.792635
• Molar Refractivity: 137.6327 cm^3
• Polarizability: 53.467403 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds