[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

C24H25N3O8 — CID 55378555

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCOc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1OC
InChIInChI=1S/C24H25N3O8/c1-12(2)21(29)26-17-10-19(34-5)18(33-4)9-16(17)24(32)35-11-20(28)25-13-6-7-14-15(8-13)23(31)27(3)22(14)30/h6-10,12H,11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyQEFQSWHKLCNFNH-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.32
Rot. Bonds8

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (PubChem CID 55378555) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
PubChem CID55378555
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCOc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1OC
InChIInChI=1S/C24H25N3O8/c1-12(2)21(29)26-17-10-19(34-5)18(33-4)9-16(17)24(32)35-11-20(28)25-13-6-7-14-15(8-13)23(31)27(3)22(14)30/h6-10,12H,11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyQEFQSWHKLCNFNH-UHFFFAOYSA-N
XLogP2.32
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
2-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 16913183
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55378904
[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 55311304
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 32689875
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 32684656
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35493074
3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
CID 62230900
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394303
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55934561

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (CID 55378555) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is COc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1OC.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The InChIKey is QEFQSWHKLCNFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-12(2)21(29)26-17-10-19(34-5)18(33-4)9-16(17)24(32)35-11-20(28)25-13-6-7-14-15(8-13)23(31)27(3)22(14)30/h6-10,12H,11H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate has a molecular weight of 483.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 55378555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).