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

• ChemBase ID: 222209
• Molecular Formular: C23H27N5O5S
• Molecular Mass: 485.55598
• Monoisotopic Mass: 485.17328999
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1cnccc1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1cccnc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H27N5O5S/c1-32-19-9-16-18(10-20(19)33-2)26-14-28(23(16)31)13-21(29)27-17(6-8-34-3)22(30)25-12-15-5-4-7-24-11-15/h4-5,7,9-11,14,17H,6,8,12-13H2,1-3H3,(H,25,30)(H,27,29)/t17-/m0/s1
• InChIKey: KZXMIBSERWTKLJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278119
• PubChem CID: 39377796

CALCULATED PROPERTIES

• Acid pKa: 11.721436
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.07645008
• LogD (pH = 7.4): 0.14846356
• Log P: 0.14950216
• Molar Refractivity: 130.3678 cm^3
• Polarizability: 48.99304 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds