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

• ChemBase ID: 208823
• Molecular Formular: C26H35ClN4O4
• Molecular Mass: 503.0335
• Monoisotopic Mass: 502.2346833
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C26H34N4O4.ClH/c1-18(24(31)28-17-21-10-6-7-11-23(21)34-2)29-25(32)20-12-14-30(15-13-20)26(33)22(27)16-19-8-4-3-5-9-19;/h3-11,18,20,22H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t18-,22-;/m0./s1
• InChIKey: CESYEWGZLQLJKS-COBSGTNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264733
• PubChem CID: 52994066

CALCULATED PROPERTIES

• Acid pKa: 12.662635
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1533908
• LogD (pH = 7.4): 0.540592
• Log P: 1.2381516
• Molar Refractivity: 130.2059 cm^3
• Polarizability: 50.80402 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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