[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H24N2O5S — CID 46818774

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)c1C
InChIInChI=1S/C20H24N2O5S/c1-10(2)17(22-19(25)15-7-6-8-28-15)20(26)27-9-14(24)18-11(3)16(13(5)23)12(4)21-18/h6-8,10,17,21H,9H2,1-5H3,(H,22,25)
InChIKeyWJIYWRXGOYLWFN-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.08
Rot. Bonds8

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 46818774) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID46818774
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)c1C
InChIInChI=1S/C20H24N2O5S/c1-10(2)17(22-19(25)15-7-6-8-28-15)20(26)27-9-14(24)18-11(3)16(13(5)23)12(4)21-18/h6-8,10,17,21H,9H2,1-5H3,(H,22,25)
InChIKeyWJIYWRXGOYLWFN-UHFFFAOYSA-N
XLogP3.08
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 51580711
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558508
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558494
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558731
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46646082
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 46818774) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is WJIYWRXGOYLWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-10(2)17(22-19(25)15-7-6-8-28-15)20(26)27-9-14(24)18-11(3)16(13(5)23)12(4)21-18/h6-8,10,17,21H,9H2,1-5H3,(H,22,25).
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 404.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 46818774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).