3-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 219087
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H22N4O4/c1-28-16-6-4-14(5-7-16)13-24-19(26)17(23-20(24)27)8-9-18(25)22-12-15-3-2-10-21-11-15/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,25)(H,23,27)/t17-/m0/s1
• InChIKey: DHKHZVZTKDUPEG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164274997
• PubChem CID: 16409005

CALCULATED PROPERTIES

• Acid pKa: 11.455849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4068652
• LogD (pH = 7.4): 0.47835353
• Log P: 0.47940513
• Molar Refractivity: 101.4775 cm^3
• Polarizability: 39.203117 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds