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

• ChemBase ID: 212240
• Molecular Formular: C28H39ClN4O3
• Molecular Mass: 515.08726
• Monoisotopic Mass: 514.27106881
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)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)C)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C28H38N4O3.ClH/c1-19(2)17-24(29)28(35)32-15-13-22(14-16-32)26(33)31-25(18-21-7-5-4-6-8-21)27(34)30-23-11-9-20(3)10-12-23;/h4-12,19,22,24-25H,13-18,29H2,1-3H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: KQITYVDHXZPIPH-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268150
• PubChem CID: 52994152

CALCULATED PROPERTIES

• Acid pKa: 12.607694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.78112644
• LogD (pH = 7.4): 2.3962934
• Log P: 3.4564497
• Molar Refractivity: 139.4033 cm^3
• Polarizability: 53.72224 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