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

• ChemBase ID: 209914
• Molecular Formular: C26H35ClN4O3
• Molecular Mass: 487.0341
• Monoisotopic Mass: 486.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: C[C@@H](C(=O)NC(c1ccccc1)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C26H34N4O3.ClH/c1-18(21-11-7-4-8-12-21)28-24(31)19(2)29-25(32)22-13-15-30(16-14-22)26(33)23(27)17-20-9-5-3-6-10-20;/h3-12,18-19,22-23H,13-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t18?,19-,23-;/m0./s1
• InChIKey: UWQFDXOVUAEZST-ZCWBPSAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265824
• PubChem CID: 52994088

CALCULATED PROPERTIES

• Acid pKa: 12.825144
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5791449
• LogD (pH = 7.4): 1.1148387
• Log P: 1.8123978
• Molar Refractivity: 128.1615 cm^3
• Polarizability: 50.12437 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