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

• ChemBase ID: 219591
• Molecular Formular: C24H35N3O5
• Molecular Mass: 445.5518
• Monoisotopic Mass: 445.25767124
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C
• InChI: InChI=1S/C24H35N3O5/c1-17(2)10-13-25-21(28)9-8-20-22(29)27(23(30)26-20)16-24(11-14-32-15-12-24)18-4-6-19(31-3)7-5-18/h4-7,17,20H,8-16H2,1-3H3,(H,25,28)(H,26,30)/t20-/m0/s1
• InChIKey: HEVMKMMAJCEZEJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275501
• PubChem CID: 16409488

CALCULATED PROPERTIES

• Acid pKa: 11.849128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7926402
• LogD (pH = 7.4): 1.7926258
• Log P: 1.792641
• Molar Refractivity: 120.618 cm^3
• Polarizability: 47.04392 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds