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

• ChemBase ID: 218819
• Molecular Formular: C26H29N5O6
• Molecular Mass: 507.53836
• Monoisotopic Mass: 507.21178367
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCNC(=O)c1ccncc1)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCNC(=O)c2ccncc2)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C26H29N5O6/c1-4-31-13-18(23(32)17-11-20-21(12-19(17)31)37-14-36-20)25(34)30-22(15(2)3)26(35)29-10-9-28-24(33)16-5-7-27-8-6-16/h5-8,11-13,15,22H,4,9-10,14H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)/t22-/m0/s1
• InChIKey: IEFWTUFRYRCGOD-QFIPXVFZSA-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)-3-methyl-N-[2-(pyridin-4-ylformamido)ethyl]butanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methyl-N-[2-(pyridin-4-ylformamido)ethyl]butanamide

Database IDs

• PubChem SID: 164274729
• PubChem CID: 16408766

CALCULATED PROPERTIES

• Acid pKa: 11.757941
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.7760688
• LogD (pH = 7.4): 0.7791646
• Log P: 0.77922136
• Molar Refractivity: 134.7624 cm^3
• Polarizability: 50.985233 Å^3
• Polar Surface Area: 138.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds