(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide hydrochloride

• ChemBase ID: 203766
• Molecular Formular: C28H39ClN4O3
• Molecular Mass: 515.08726
• Monoisotopic Mass: 514.27106881
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C28H38N4O3.ClH/c1-19(2)25(27(34)30-18-22-11-9-20(3)10-12-22)31-26(33)23-13-15-32(16-14-23)28(35)24(29)17-21-7-5-4-6-8-21;/h4-12,19,23-25H,13-18,29H2,1-3H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: JFUAOSBLLZKVIG-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259676
• PubChem CID: 52993949

CALCULATED PROPERTIES

• Acid pKa: 12.82279
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40519598
• LogD (pH = 7.4): 2.0991802
• Log P: 2.7967393
• Molar Refractivity: 137.7795 cm^3
• Polarizability: 53.731464 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