3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

C26H26N4O3 — CID 46174487

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H26N4O3/c1-3-24-28-14-15-29(24)20-7-4-18(5-8-20)23-12-9-21(10-13-25(31)32)30(23)22-11-6-19(26(27)33)16-17(22)2/h4-9,11-12,14-16H,3,10,13H2,1-2H3,(H2,27,33)(H,31,32)
InChIKeyLMUKMMGFOAXYSE-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.32
Rot. Bonds8

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46174487) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46174487
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H26N4O3/c1-3-24-28-14-15-29(24)20-7-4-18(5-8-20)23-12-9-21(10-13-25(31)32)30(23)22-11-6-19(26(27)33)16-17(22)2/h4-9,11-12,14-16H,3,10,13H2,1-2H3,(H2,27,33)(H,31,32)
InChIKeyLMUKMMGFOAXYSE-UHFFFAOYSA-N
XLogP4.32
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 46174487) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is CCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is LMUKMMGFOAXYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-3-24-28-14-15-29(24)20-7-4-18(5-8-20)23-12-9-21(10-13-25(31)32)30(23)22-11-6-19(26(27)33)16-17(22)2/h4-9,11-12,14-16H,3,10,13H2,1-2H3,(H2,27,33)(H,31,32).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).