(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide

• ChemBase ID: 217357
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)CC(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2ccc(cc2)O)CC(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C27H31N3O6/c1-4-30-14-20(25(32)19-12-23-24(13-22(19)30)36-15-35-23)26(33)29-21(11-16(2)3)27(34)28-10-9-17-5-7-18(31)8-6-17/h5-8,12-14,16,21,31H,4,9-11,15H2,1-3H3,(H,28,34)(H,29,33)/t21-/m0/s1
• InChIKey: KQCURNADTKUHDC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide

Database IDs

• PubChem SID: 164273267
• PubChem CID: 16407413

CALCULATED PROPERTIES

• Acid pKa: 9.503308
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.196997
• LogD (pH = 7.4): 3.1936512
• Log P: 3.1970406
• Molar Refractivity: 134.8817 cm^3
• Polarizability: 51.438282 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds