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

• ChemBase ID: 208172
• Molecular Formular: C28H39ClN4O4
• Molecular Mass: 531.08666
• Monoisotopic Mass: 530.26598343
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C28H38N4O4.ClH/c1-19(2)25(27(34)30-18-21-9-11-23(36-3)12-10-21)31-26(33)22-13-15-32(16-14-22)28(35)24(29)17-20-7-5-4-6-8-20;/h4-12,19,22,24-25H,13-18,29H2,1-3H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: QKVWOTCHQRBPBP-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264082
• PubChem CID: 52994047

CALCULATED PROPERTIES

• Acid pKa: 12.527207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26589575
• LogD (pH = 7.4): 1.4280869
• Log P: 2.1256468
• Molar Refractivity: 139.2015 cm^3
• Polarizability: 54.484592 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds