[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate

C26H28N2O4 — CID 55379069

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(C)cc1
InChIInChI=1S/C26H28N2O4/c1-17-10-12-21(13-11-17)24(27-20(4)29)15-26(31)32-16-25(30)23-14-18(2)28(19(23)3)22-8-6-5-7-9-22/h5-14,24H,15-16H2,1-4H3,(H,27,29)
InChIKeyLCBOREFIXFITJF-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.40
Rot. Bonds8

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate (PubChem CID 55379069) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
PubChem CID55379069
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(C)cc1
InChIInChI=1S/C26H28N2O4/c1-17-10-12-21(13-11-17)24(27-20(4)29)15-26(31)32-16-25(30)23-14-18(2)28(19(23)3)22-8-6-5-7-9-22/h5-14,24H,15-16H2,1-4H3,(H,27,29)
InChIKeyLCBOREFIXFITJF-UHFFFAOYSA-N
XLogP4.40
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132631
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2111884
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18280280
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate
CID 42962689
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
CID 2484920
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate (CID 55379069) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate is CC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(C)cc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate?
The InChIKey is LCBOREFIXFITJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-10-12-21(13-11-17)24(27-20(4)29)15-26(31)32-16-25(30)23-14-18(2)28(19(23)3)22-8-6-5-7-9-22/h5-14,24H,15-16H2,1-4H3,(H,27,29).
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate has a molecular weight of 432.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55379069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).