(2S)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 195930
• Molecular Formular: C17H18N2O6S
• Molecular Mass: 378.39962
• Monoisotopic Mass: 378.08855731
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CS(=O)(=O)CC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H18N2O6S/c20-14-6-5-13(15(21)18-10-7-8-26(23,24)9-10)19(14)16-11-3-1-2-4-12(11)17(22)25-16/h1-4,10,13,16H,5-9H2,(H,18,21)/t10?,13-,16?/m0/s1
• InChIKey: PNKJUVLFBNMXMK-QCIACWGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251840
• PubChem CID: 16398683

CALCULATED PROPERTIES

• Acid pKa: 14.337123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78687334
• LogD (pH = 7.4): -0.7868734
• Log P: -0.78687334
• Molar Refractivity: 89.6609 cm^3
• Polarizability: 35.88127 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds