(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)-3-methylpentanamide

• ChemBase ID: 222284
• Molecular Formular: C24H28N4O6
• Molecular Mass: 468.50232
• Monoisotopic Mass: 468.20088464
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1ccc(cc1)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)Nc1ccc(cc1)O)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C24H28N4O6/c1-5-14(2)22(23(31)26-15-6-8-16(29)9-7-15)27-21(30)12-28-13-25-18-11-20(34-4)19(33-3)10-17(18)24(28)32/h6-11,13-14,22,29H,5,12H2,1-4H3,(H,26,31)(H,27,30)/t14?,22-/m0/s1
• InChIKey: CZZLTSPCACQYHR-JDMGRSRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)-3-methylpentanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)-3-methylpentanamide

Database IDs

• PubChem SID: 164278194
• PubChem CID: 42648990

CALCULATED PROPERTIES

• Acid pKa: 9.442927
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.0367775
• LogD (pH = 7.4): 2.0334425
• Log P: 2.0373402
• Molar Refractivity: 127.9593 cm^3
• Polarizability: 47.42525 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds