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

• ChemBase ID: 222277
• Molecular Formular: C24H29N5O5
• Molecular Mass: 467.51756
• Monoisotopic Mass: 467.21686905
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1cnccc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCc1cccnc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C24H29N5O5/c1-5-15(2)22(23(31)26-12-16-7-6-8-25-11-16)28-21(30)13-29-14-27-18-10-20(34-4)19(33-3)9-17(18)24(29)32/h6-11,14-15,22H,5,12-13H2,1-4H3,(H,26,31)(H,28,30)/t15?,22-/m0/s1
• InChIKey: HNSXFCWLRGLQIV-CEISFSOZSA-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-(pyridin-3-ylmethyl)pentanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164278187
• PubChem CID: 42648988

CALCULATED PROPERTIES

• Acid pKa: 11.740797
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7570856
• LogD (pH = 7.4): 0.8290999
• Log P: 0.83013767
• Molar Refractivity: 126.8757 cm^3
• Polarizability: 47.760574 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds