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

• ChemBase ID: 222607
• Molecular Formular: C22H30N4O5S
• Molecular Mass: 462.5624
• Monoisotopic Mass: 462.19369108
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC1CCCC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NC1CCCC1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H30N4O5S/c1-30-18-10-15-17(11-19(18)31-2)23-13-26(22(15)29)12-20(27)25-16(8-9-32-3)21(28)24-14-6-4-5-7-14/h10-11,13-14,16H,4-9,12H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
• InChIKey: QNUIJIQYBFDGDP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278517
• PubChem CID: 39378285

CALCULATED PROPERTIES

• Acid pKa: 11.926936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9968897
• LogD (pH = 7.4): 0.99738544
• Log P: 0.9974033
• Molar Refractivity: 124.3253 cm^3
• Polarizability: 46.94062 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds