(2S)-N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 196990
• Molecular Formular: C22H18N2O7
• Molecular Mass: 422.38752
• Monoisotopic Mass: 422.11140093
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(cc3c(c2)OCO3)C(=O)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1cc2OCOc2cc1C(=O)C
• InChI: InChI=1S/C22H18N2O7/c1-11(25)14-8-17-18(30-10-29-17)9-15(14)23-20(27)16-6-7-19(26)24(16)21-12-4-2-3-5-13(12)22(28)31-21/h2-5,8-9,16,21H,6-7,10H2,1H3,(H,23,27)/t16-,21?/m0/s1
• InChIKey: QVOQUELJNHAFQI-BJQOMGFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252900
• PubChem CID: 16398886

CALCULATED PROPERTIES

• Acid pKa: 12.155305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2814925
• LogD (pH = 7.4): 2.2814853
• Log P: 2.2814925
• Molar Refractivity: 106.838 cm^3
• Polarizability: 40.812164 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds