benzyl 2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

• ChemBase ID: 182999
• Molecular Formular: C21H28N4O6
• Molecular Mass: 432.47022
• Monoisotopic Mass: 432.20088464
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1=O
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H28N4O6/c1-13(2)10-15(19(28)23-11-17(22)26)24-20(29)16-8-9-18(27)25(16)21(30)31-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,22,26)(H,23,28)(H,24,29)/t15-,16?/m1/s1
• InChIKey: FZTAPIDYWZXTPE-AAFJCEBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164238909
• PubChem CID: 16395586

CALCULATED PROPERTIES

• Acid pKa: 12.059785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24806805
• LogD (pH = 7.4): 0.24805975
• Log P: 0.24806817
• Molar Refractivity: 109.4866 cm^3
• Polarizability: 42.93434 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds