(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide

• ChemBase ID: 222629
• Molecular Formular: C21H25N5O5S
• Molecular Mass: 459.5187
• Monoisotopic Mass: 459.15763993
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nccs1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)Nc1nccs1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C21H25N5O5S/c1-5-12(2)18(19(28)25-21-22-6-7-32-21)24-17(27)10-26-11-23-14-9-16(31-4)15(30-3)8-13(14)20(26)29/h6-9,11-12,18H,5,10H2,1-4H3,(H,24,27)(H,22,25,28)/t12?,18-/m0/s1
• InChIKey: XPTGVMXJBQLPMN-ZJFPTPTDSA-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-(1,3-thiazol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164278539
• PubChem CID: 42649053

CALCULATED PROPERTIES

• Acid pKa: 10.518416
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6834298
• LogD (pH = 7.4): 1.6836302
• Log P: 1.6839482
• Molar Refractivity: 120.6601 cm^3
• Polarizability: 44.682457 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds