(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(6-methylheptan-2-yl)butanamide

• ChemBase ID: 221481
• Molecular Formular: C25H38N4O5
• Molecular Mass: 474.59302
• Monoisotopic Mass: 474.28422034
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C(C)C
• InChI: InChI=1S/C25H38N4O5/c1-15(2)9-8-10-17(5)27-24(31)23(16(3)4)28-22(30)13-29-14-26-19-12-21(34-7)20(33-6)11-18(19)25(29)32/h11-12,14-17,23H,8-10,13H2,1-7H3,(H,27,31)(H,28,30)/t17?,23-/m0/s1
• InChIKey: NRHXOVOSJROBKS-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277391
• PubChem CID: 42648820

CALCULATED PROPERTIES

• Acid pKa: 12.117582
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7948852
• LogD (pH = 7.4): 2.795385
• Log P: 2.7953987
• Molar Refractivity: 131.862 cm^3
• Polarizability: 50.094326 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds