methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylbutanoate

• ChemBase ID: 443619
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C23H33N3O5/c1-14(2)19(23(30)31-3)25-22(29)18-13-26(16-10-11-16)12-17(20(18)27)21(28)24-15-8-6-4-5-7-9-15/h12-16,19H,4-11H2,1-3H3,(H,24,28)(H,25,29)/t19-/m0/s1
• InChIKey: MNOXAXSHZZKAGH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridin-3-yl]formamido}-3-methylbutanoate
• Synonyms: methyl N-({5-[(cycloheptylamino)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4542925
• LogD (pH = 7.4): 2.4542866
• Log P: 2.4542933
• Molar Refractivity: 115.6671 cm^3
• Polarizability: 44.862415 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -6.05
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 6