(2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide hydrochloride

• ChemBase ID: 212717
• Molecular Formular: C26H35ClN4O4
• Molecular Mass: 503.0335
• Monoisotopic Mass: 502.2346833
• SMILES: N1(C(=O)[C@@H](N)C)CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)Cc2ccccc2)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C26H34N4O4.ClH/c1-18(27)26(33)30-14-12-21(13-15-30)24(31)29-23(16-19-6-4-3-5-7-19)25(32)28-17-20-8-10-22(34-2)11-9-20;/h3-11,18,21,23H,12-17,27H2,1-2H3,(H,28,32)(H,29,31);1H/t18-,23-;/m0./s1
• InChIKey: BQCOHDPAYLDESJ-JCNFZFLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268627
• PubChem CID: 52994166

CALCULATED PROPERTIES

• Acid pKa: 12.562642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4119824
• LogD (pH = 7.4): 0.21758226
• Log P: 1.2381516
• Molar Refractivity: 130.2059 cm^3
• Polarizability: 50.803776 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