3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid

C26H26N4O3 — CID 58305745

IUPAC3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid
SMILESCCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-3-25(31)28-20-6-11-23(18(2)16-20)30-22(10-13-26(32)33)9-12-24(30)19-4-7-21(8-5-19)29-15-14-27-17-29/h4-9,11-12,14-17H,3,10,13H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyRGNQSMXFIKDBOM-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.00
Rot. Bonds8

About 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid

3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 58305745) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID58305745
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid
SMILESCCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-3-25(31)28-20-6-11-23(18(2)16-20)30-22(10-13-26(32)33)9-12-24(30)19-4-7-21(8-5-19)29-15-14-27-17-29/h4-9,11-12,14-17H,3,10,13H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyRGNQSMXFIKDBOM-UHFFFAOYSA-N
XLogP5.00
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.00
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-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid (CID 58305745) is 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid is CCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1.
What is the InChIKey of 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is RGNQSMXFIKDBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-3-25(31)28-20-6-11-23(18(2)16-20)30-22(10-13-26(32)33)9-12-24(30)19-4-7-21(8-5-19)29-15-14-27-17-29/h4-9,11-12,14-17H,3,10,13H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-imidazol-1-ylphenyl)-1-[2-methyl-4-(propanoylamino)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).