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

• ChemBase ID: 184997
• Molecular Formular: C22H29N3O7
• Molecular Mass: 447.48156
• Monoisotopic Mass: 447.20055028
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)N[C@@H](C(=O)NCC(=O)OC)CC(C)C)CCC1=O
• Canonical SMILES: COC(=O)CNC(=O)[C@H](NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C22H29N3O7/c1-14(2)11-16(20(28)23-12-19(27)31-3)24-21(29)17-9-10-18(26)25(17)22(30)32-13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,23,28)(H,24,29)/t16-,17?/m1/s1
• InChIKey: ADMJLYBDWQKZEB-TZHYSIJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240907
• PubChem CID: 16396151

CALCULATED PROPERTIES

• Acid pKa: 11.907441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2009047
• LogD (pH = 7.4): 1.2008929
• Log P: 1.2009048
• Molar Refractivity: 112.4335 cm^3
• Polarizability: 44.340965 Å^3
• Polar Surface Area: 131.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds