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

• ChemBase ID: 206070
• Molecular Formular: C26H35ClN4O3
• Molecular Mass: 487.0341
• Monoisotopic Mass: 486.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C)NCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C26H34N4O3.ClH/c1-18-8-10-21(11-9-18)17-28-24(31)19(2)29-25(32)22-12-14-30(15-13-22)26(33)23(27)16-20-6-4-3-5-7-20;/h3-11,19,22-23H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t19-,23-;/m0./s1
• InChIKey: XJCJDLTYLLGSLH-ZWHLOQRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261980
• PubChem CID: 52993995

CALCULATED PROPERTIES

• Acid pKa: 12.863158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.48229858
• LogD (pH = 7.4): 1.2116851
• Log P: 1.9092442
• Molar Refractivity: 128.7839 cm^3
• Polarizability: 50.04732 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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