ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate

C26H23N3O7 — CID 108757051

IUPACethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C(N)=O
InChIInChI=1S/C26H23N3O7/c1-3-35-26(34)19-14(2)36-23(20(19)21(27)30)28-22(31)18(13-15-9-5-4-6-10-15)29-24(32)16-11-7-8-12-17(16)25(29)33/h4-12,18H,3,13H2,1-2H3,(H2,27,30)(H,28,31)
InChIKeyHQPTZFVCEXMCSM-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.71
Rot. Bonds8

About ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108757051) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate
PubChem CID108757051
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Nameethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C(N)=O
InChIInChI=1S/C26H23N3O7/c1-3-35-26(34)19-14(2)36-23(20(19)21(27)30)28-22(31)18(13-15-9-5-4-6-10-15)29-24(32)16-11-7-8-12-17(16)25(29)33/h4-12,18H,3,13H2,1-2H3,(H2,27,30)(H,28,31)
InChIKeyHQPTZFVCEXMCSM-UHFFFAOYSA-N
XLogP2.71
TPSA149.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
CID 23990746
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
2-(1,3-dioxoisoindol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 2787785
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
ethyl 4-carbamoyl-2-methyl-5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]furan-3-carboxylate
CID 46303784
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate (CID 108757051) is ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is HQPTZFVCEXMCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-3-35-26(34)19-14(2)36-23(20(19)21(27)30)28-22(31)18(13-15-9-5-4-6-10-15)29-24(32)16-11-7-8-12-17(16)25(29)33/h4-12,18H,3,13H2,1-2H3,(H2,27,30)(H,28,31).
What are the key properties of ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 489.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108757051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).