3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(4-phenylbutan-2-yl)propanamide

• ChemBase ID: 217865
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(CCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-17(12-13-18-8-4-2-5-9-18)24-21(27)15-14-20-22(28)26(23(29)25-20)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3,(H,24,27)(H,25,29)/t17?,20-/m0/s1
• InChIKey: YPBYERXGCIRLOT-OZBJMMHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(4-phenylbutan-2-yl)propanamide
• IUPAC Traditional name: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(4-phenylbutan-2-yl)propanamide

Database IDs

• PubChem SID: 164273775
• PubChem CID: 16407856

CALCULATED PROPERTIES

• Acid pKa: 11.901823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0045526
• LogD (pH = 7.4): 3.0045402
• Log P: 3.0045538
• Molar Refractivity: 110.946 cm^3
• Polarizability: 43.073402 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds