N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

• ChemBase ID: 219241
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cc2c(OCO2)cc1)CCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c26-20(23-13-16-6-8-18-19(12-16)30-14-29-18)9-7-17-21(27)25(22(28)24-17)11-10-15-4-2-1-3-5-15/h1-6,8,12,17H,7,9-11,13-14H2,(H,23,26)(H,24,28)/t17-/m0/s1
• InChIKey: SAORUNZLQMOXHT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

Database IDs

• PubChem SID: 164275151
• PubChem CID: 16409155

CALCULATED PROPERTIES

• Acid pKa: 11.6133375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.766643
• LogD (pH = 7.4): 1.7666172
• Log P: 1.7666435
• Molar Refractivity: 107.6931 cm^3
• Polarizability: 41.895523 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