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

• ChemBase ID: 219055
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cnccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N[C@H](C1=O)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H24N4O4/c1-29-17-6-4-15(5-7-17)10-12-25-20(27)18(24-21(25)28)8-9-19(26)23-14-16-3-2-11-22-13-16/h2-7,11,13,18H,8-10,12,14H2,1H3,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: ZJUXDDJBPYGCER-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274965
• PubChem CID: 16408979

CALCULATED PROPERTIES

• Acid pKa: 11.443163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6955264
• LogD (pH = 7.4): 0.7670136
• Log P: 0.76806635
• Molar Refractivity: 106.2325 cm^3
• Polarizability: 41.03995 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds