ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate

C20H26N2O8 — CID 8603134

IUPACethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)oc(C)c1C(C)=O
InChIInChI=1S/C20H26N2O8/c1-4-28-20(27)18-17(12(2)23)13(3)30-19(18)21-14(24)11-29-16(26)10-22-9-7-5-6-8-15(22)25/h4-11H2,1-3H3,(H,21,24)
InChIKeyLPORYMZLTOCZBP-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.85
Rot. Bonds8

About ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate

ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate (PubChem CID 8603134) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate
PubChem CID8603134
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Nameethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)oc(C)c1C(C)=O
InChIInChI=1S/C20H26N2O8/c1-4-28-20(27)18-17(12(2)23)13(3)30-19(18)21-14(24)11-29-16(26)10-22-9-7-5-6-8-15(22)25/h4-11H2,1-3H3,(H,21,24)
InChIKeyLPORYMZLTOCZBP-UHFFFAOYSA-N
XLogP1.85
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate
CID 43030387
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
ethyl 4-acetyl-2-[[2-[(1R)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 8639625
ethyl 4-acetyl-2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 8639630
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727908
ethyl 4-acetyl-5-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]furan-3-carboxylate
CID 8557699
ethyl 4-acetyl-2-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 8925586
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565435
ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]furan-3-carboxylate
CID 7601452
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate (CID 8603134) is ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate?
The InChIKey is LPORYMZLTOCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-4-28-20(27)18-17(12(2)23)13(3)30-19(18)21-14(24)11-29-16(26)10-22-9-7-5-6-8-15(22)25/h4-11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]furan-3-carboxylate is sourced from PubChem (CID 8603134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).