[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate

C24H30N2O6 — CID 4843185

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C
InChIInChI=1S/C24H30N2O6/c1-6-11-26-16(4)12-19(17(26)5)20(27)15-32-23(28)14-25-24(29)18-9-10-21(30-7-2)22(13-18)31-8-3/h6,9-10,12-13H,1,7-8,11,14-15H2,2-5H3,(H,25,29)
InChIKeyIDXJJFIIBHJFTL-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.24
Rot. Bonds12

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate (PubChem CID 4843185) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
PubChem CID4843185
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C
InChIInChI=1S/C24H30N2O6/c1-6-11-26-16(4)12-19(17(26)5)20(27)15-32-23(28)14-25-24(29)18-9-10-21(30-7-2)22(13-18)31-8-3/h6,9-10,12-13H,1,7-8,11,14-15H2,2-5H3,(H,25,29)
InChIKeyIDXJJFIIBHJFTL-UHFFFAOYSA-N
XLogP3.24
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 40633281
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854430
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907799
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7992579
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9492000
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55304630
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41414803
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146529

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate (CID 4843185) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate is C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The InChIKey is IDXJJFIIBHJFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-6-11-26-16(4)12-19(17(26)5)20(27)15-32-23(28)14-25-24(29)18-9-10-21(30-7-2)22(13-18)31-8-3/h6,9-10,12-13H,1,7-8,11,14-15H2,2-5H3,(H,25,29).
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate has a molecular weight of 442.51 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate is sourced from PubChem (CID 4843185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).