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

• ChemBase ID: 219218
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CC1)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H29N3O5/c1-29-17-6-2-15(3-7-17)22(10-12-30-13-11-22)14-25-20(27)18(24-21(25)28)8-9-19(26)23-16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: JVPRMFJBEFWITD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275128
• PubChem CID: 16409132

CALCULATED PROPERTIES

• Acid pKa: 11.691256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6472868
• LogD (pH = 7.4): 0.64726555
• Log P: 0.64728755
• Molar Refractivity: 109.407 cm^3
• Polarizability: 42.656807 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds