N-[(3-methoxyphenyl)methyl]-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase ID: 219756
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cc(OC)ccc1)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C27H33N3O6/c1-34-21-8-6-20(7-9-21)27(12-14-36-15-13-27)18-30-25(32)23(29-26(30)33)10-11-24(31)28-17-19-4-3-5-22(16-19)35-2/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,28,31)(H,29,33)/t23-/m0/s1
• InChIKey: PJRKEARQFQKLIT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275666
• PubChem CID: 16409647

CALCULATED PROPERTIES

• Acid pKa: 11.545335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7485243
• LogD (pH = 7.4): 1.7484941
• Log P: 1.7485248
• Molar Refractivity: 133.2716 cm^3
• Polarizability: 51.789177 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds