(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 195644
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: C1(N2[C@H](C(=O)NCCC3=CCCCC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H28N2O6/c1-29-17-10-8-15-19(20(17)30-2)23(28)31-22(15)25-16(9-11-18(25)26)21(27)24-13-12-14-6-4-3-5-7-14/h6,8,10,16,22H,3-5,7,9,11-13H2,1-2H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: LRJOQNKYVZBDIC-CISYCMJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251554
• PubChem CID: 16398620

CALCULATED PROPERTIES

• Acid pKa: 14.682072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1930192
• LogD (pH = 7.4): 2.1930192
• Log P: 2.1930192
• Molar Refractivity: 113.3093 cm^3
• Polarizability: 43.76893 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds