diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate

C26H27NO6 — CID 108739525

IUPACdiethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C26H27NO6/c1-4-31-25(29)22-17(3)33-24(23(22)26(30)32-5-2)27-21(28)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyLZXMSQKLILWLTE-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.10
Rot. Bonds9

About diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate

diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate (PubChem CID 108739525) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
PubChem CID108739525
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namediethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C26H27NO6/c1-4-31-25(29)22-17(3)33-24(23(22)26(30)32-5-2)27-21(28)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyLZXMSQKLILWLTE-UHFFFAOYSA-N
XLogP5.10
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-carbamoyl-2-methyl-5-[(5-oxo-5-phenylpentanoyl)amino]furan-3-carboxylate
CID 108733760
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 2-[(2,6-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762112
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
CID 39765919
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
CID 108782925
ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
CID 9202543
ethyl 4-acetyl-2-[[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetyl]amino]-5-methylfuran-3-carboxylate
CID 8599199

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate (CID 108739525) is diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate?
The InChIKey is LZXMSQKLILWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-4-31-25(29)22-17(3)33-24(23(22)26(30)32-5-2)27-21(28)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16H2,1-3H3,(H,27,28).
What are the key properties of diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate?
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate has a molecular weight of 449.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108739525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).