dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C27H28N2O9S — CID 3494085

IUPACdimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1
InChIInChI=1S/C27H28N2O9S/c1-16-6-8-22(9-7-16)39(34,35)28-14-25(31)38-15-24(30)23-10-17(2)29(18(23)3)21-12-19(26(32)36-4)11-20(13-21)27(33)37-5/h6-13,28H,14-15H2,1-5H3
InChIKeyHLXANGSSDKCQJV-UHFFFAOYSA-N
MW556.59 g/mol
LogP2.68
Rot. Bonds10

About dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 3494085) has the molecular formula C27H28N2O9S and a molecular weight of 556.59 g/mol. Its IUPAC name is dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID3494085
Molecular FormulaC27H28N2O9S
Molecular Weight556.59 g/mol
Exact Mass556.15
IUPAC Namedimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1
InChIInChI=1S/C27H28N2O9S/c1-16-6-8-22(9-7-16)39(34,35)28-14-25(31)38-15-24(30)23-10-17(2)29(18(23)3)21-12-19(26(32)36-4)11-20(13-21)27(33)37-5/h6-13,28H,14-15H2,1-5H3
InChIKeyHLXANGSSDKCQJV-UHFFFAOYSA-N
XLogP2.68
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 3494085) is dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1.
What is the InChIKey of dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is HLXANGSSDKCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O9S/c1-16-6-8-22(9-7-16)39(34,35)28-14-25(31)38-15-24(30)23-10-17(2)29(18(23)3)21-12-19(26(32)36-4)11-20(13-21)27(33)37-5/h6-13,28H,14-15H2,1-5H3.
What are the key properties of dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 556.59 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3494085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).