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

• ChemBase ID: 221951
• Molecular Formular: C26H40N4O5
• Molecular Mass: 488.6196
• Monoisotopic Mass: 488.2998704
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NC(CCCC(C)C)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C26H40N4O5/c1-8-17(4)24(25(32)28-18(5)11-9-10-16(2)3)29-23(31)14-30-15-27-20-13-22(35-7)21(34-6)12-19(20)26(30)33/h12-13,15-18,24H,8-11,14H2,1-7H3,(H,28,32)(H,29,31)/t17?,18?,24-/m0/s1
• InChIKey: FUCNNUVBXAFGMO-XCNDVJPKSA-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)pentanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(6-methylheptan-2-yl)pentanamide

Database IDs

• PubChem SID: 164277861
• PubChem CID: 42648929

CALCULATED PROPERTIES

• Acid pKa: 12.155671
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2394538
• LogD (pH = 7.4): 3.2399542
• Log P: 3.2399673
• Molar Refractivity: 136.463 cm^3
• Polarizability: 51.93008 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds