methyl (2S,3S)-3-methyl-2-({1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-[(prop-2-en-1-yl)carbamoyl]-1,4-dihydropyridin-3-yl}formamido)pentanoate

• ChemBase ID: 440721
• Molecular Formular: C23H29N3O6
• Molecular Mass: 443.49286
• Monoisotopic Mass: 443.20563566
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C23H29N3O6/c1-6-10-24-21(28)17-12-26(11-16-9-8-15(4)32-16)13-18(20(17)27)22(29)25-19(14(3)7-2)23(30)31-5/h6,8-9,12-14,19H,1,7,10-11H2,2-5H3,(H,24,28)(H,25,29)/t14-,19-/m0/s1
• InChIKey: KRDDWLNMXWRCHK-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-methyl-2-({1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-[(prop-2-en-1-yl)carbamoyl]-1,4-dihydropyridin-3-yl}formamido)pentanoate
• IUPAC Traditional name: methyl (2S,3S)-3-methyl-2-({1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-[(prop-2-en-1-yl)carbamoyl]pyridin-3-yl}formamido)pentanoate
• Synonyms: methyl N-({5-[(allylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.970275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9049885
• LogD (pH = 7.4): 1.9049788
• Log P: 1.9049891
• Molar Refractivity: 118.7576 cm^3
• Polarizability: 45.111866 Å^3
• Polar Surface Area: 117.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -5.97
• Polar Surface Area: 119.64 Å^2
• Rotatable Bonds: 9