(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-[3-(propan-2-yloxy)propyl]pentanamide

• ChemBase ID: 221574
• Molecular Formular: C24H36N4O6
• Molecular Mass: 476.56584
• Monoisotopic Mass: 476.26348489
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCCOC(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCCCOC(C)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C24H36N4O6/c1-7-16(4)22(23(30)25-9-8-10-34-15(2)3)27-21(29)13-28-14-26-18-12-20(33-6)19(32-5)11-17(18)24(28)31/h11-12,14-16,22H,7-10,13H2,1-6H3,(H,25,30)(H,27,29)/t16?,22-/m0/s1
• InChIKey: BXJDUTMIOPYZGM-XLDIYJRPSA-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-[3-(propan-2-yloxy)propyl]pentanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(3-isopropoxypropyl)-3-methylpentanamide

Database IDs

• PubChem SID: 164277484
• PubChem CID: 42648844

CALCULATED PROPERTIES

• Acid pKa: 12.014505
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1091906
• LogD (pH = 7.4): 1.1096884
• Log P: 1.1097041
• Molar Refractivity: 129.4963 cm^3
• Polarizability: 48.982285 Å^3
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds