[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C21H26N2O6S — CID 4846274

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1C
InChIInChI=1S/C21H26N2O6S/c1-12-6-7-17(10-13(12)2)30(27,28)22-9-8-19(26)29-11-18(25)21-14(3)20(16(5)24)15(4)23-21/h6-7,10,22-23H,8-9,11H2,1-5H3
InChIKeyZRTPMHSAZPJCLT-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.55
Rot. Bonds9

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 4846274) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID4846274
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1C
InChIInChI=1S/C21H26N2O6S/c1-12-6-7-17(10-13(12)2)30(27,28)22-9-8-19(26)29-11-18(25)21-14(3)20(16(5)24)15(4)23-21/h6-7,10,22-23H,8-9,11H2,1-5H3
InChIKeyZRTPMHSAZPJCLT-UHFFFAOYSA-N
XLogP2.55
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 4846274) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is ZRTPMHSAZPJCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-12-6-7-17(10-13(12)2)30(27,28)22-9-8-19(26)29-11-18(25)21-14(3)20(16(5)24)15(4)23-21/h6-7,10,22-23H,8-9,11H2,1-5H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 434.51 g/mol, XLogP of 2.55, 9 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-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4846274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).