(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-methylbutanamide

• ChemBase ID: 216886
• Molecular Formular: C28H30N4O5
• Molecular Mass: 502.5616
• Monoisotopic Mass: 502.22162008
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C28H30N4O5/c1-4-32-14-20(26(33)19-11-23-24(12-22(19)32)37-15-36-23)27(34)31-25(16(2)3)28(35)29-10-9-17-13-30-21-8-6-5-7-18(17)21/h5-8,11-14,16,25,30H,4,9-10,15H2,1-3H3,(H,29,35)(H,31,34)/t25-/m0/s1
• InChIKey: MJPSZPAYNTUNOY-VWLOTQADSA-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-methylbutanamide
• 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-methylbutanamide

Database IDs

• PubChem SID: 164272796
• PubChem CID: 16407059

CALCULATED PROPERTIES

• Acid pKa: 12.172188
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2327514
• LogD (pH = 7.4): 3.2327464
• Log P: 3.2327528
• Molar Refractivity: 139.3093 cm^3
• Polarizability: 54.160755 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds