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

• ChemBase ID: 217151
• Molecular Formular: C29H32N4O5
• Molecular Mass: 516.58818
• Monoisotopic Mass: 516.23727014
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C29H32N4O5/c1-4-17(3)26(29(36)30-11-10-18-14-31-22-9-7-6-8-19(18)22)32-28(35)21-15-33(5-2)23-13-25-24(37-16-38-25)12-20(23)27(21)34/h6-9,12-15,17,26,31H,4-5,10-11,16H2,1-3H3,(H,30,36)(H,32,35)/t17?,26-/m0/s1
• InChIKey: BTLYFLDWDSTVRK-KKFPZRRJSA-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-(1H-indol-3-yl)ethyl]-3-methylpentanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylpentanamide

Database IDs

• PubChem SID: 164273061
• PubChem CID: 16407267

CALCULATED PROPERTIES

• Acid pKa: 12.205344
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.67732
• LogD (pH = 7.4): 3.6773155
• Log P: 3.6773214
• Molar Refractivity: 143.9103 cm^3
• Polarizability: 56.001144 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds