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

• ChemBase ID: 217666
• Molecular Formular: C23H27N5O5S
• Molecular Mass: 485.55598
• Monoisotopic Mass: 485.17328999
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1nc[nH]c1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1c[nH]cn1)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C23H27N5O5S/c1-3-28-11-16(21(29)15-8-19-20(9-18(15)28)33-13-32-19)22(30)27-17(5-7-34-2)23(31)25-6-4-14-10-24-12-26-14/h8-12,17H,3-7,13H2,1-2H3,(H,24,26)(H,25,31)(H,27,30)/t17-/m0/s1
• InChIKey: SJDASYRZDFRJHW-KRWDZBQOSA-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-imidazol-4-yl)ethyl]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-imidazol-4-yl)ethyl]-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164273576
• PubChem CID: 16407664

CALCULATED PROPERTIES

• Acid pKa: 11.917084
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.02017647
• LogD (pH = 7.4): 0.7572387
• Log P: 0.8092774
• Molar Refractivity: 128.6929 cm^3
• Polarizability: 48.911293 Å^3
• Polar Surface Area: 125.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds