methyl (2S)-2-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate

• ChemBase ID: 330114
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@H](C(=O)OC)Cc2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C29H32N2O5/c1-35-25-13-12-21(22-10-6-7-11-23(22)25)19-29(17-15-27(33)31-29)16-14-26(32)30-24(28(34)36-2)18-20-8-4-3-5-9-20/h3-13,24H,14-19H2,1-2H3,(H,30,32)(H,31,33)/t24-,29?/m0/s1
• InChIKey: QQYSZTXLUPDPDF-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate
• Synonyms: methyl N-(3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanoyl)-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3988085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5182247
• LogD (pH = 7.4): 3.5182211
• Log P: 3.518225
• Molar Refractivity: 136.3232 cm^3
• Polarizability: 54.494724 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.98
• LOG S: -4.63
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9