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

• ChemBase ID: 202772
• Molecular Formular: C28H39ClN4O3
• Molecular Mass: 515.08726
• Monoisotopic Mass: 514.27106881
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)C(C)C)NC(c1ccccc1)C.Cl
• Canonical SMILES: CC(c1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C28H38N4O3.ClH/c1-19(2)25(27(34)30-20(3)22-12-8-5-9-13-22)31-26(33)23-14-16-32(17-15-23)28(35)24(29)18-21-10-6-4-7-11-21;/h4-13,19-20,23-25H,14-18,29H2,1-3H3,(H,30,34)(H,31,33);1H/t20?,24-,25-;/m0./s1
• InChIKey: BWUOZSVMKKIGOC-FREHLZQRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258682
• PubChem CID: 52993920

CALCULATED PROPERTIES

• Acid pKa: 12.78963
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.30834967
• LogD (pH = 7.4): 2.0023339
• Log P: 2.699893
• Molar Refractivity: 137.1571 cm^3
• Polarizability: 53.80878 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