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

C26H26N4O3 — CID 58305779

IUPAC3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3C)cc2)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-17-16-21(28-19(3)31)6-11-24(17)30-23(10-13-26(32)33)9-12-25(30)20-4-7-22(8-5-20)29-15-14-27-18(29)2/h4-9,11-12,14-16H,10,13H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyGEAHBXFZKFZECY-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.92
Rot. Bonds7

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

3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 58305779) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID58305779
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3C)cc2)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-17-16-21(28-19(3)31)6-11-24(17)30-23(10-13-26(32)33)9-12-25(30)20-4-7-22(8-5-20)29-15-14-27-18(29)2/h4-9,11-12,14-16H,10,13H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyGEAHBXFZKFZECY-UHFFFAOYSA-N
XLogP4.92
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.92
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-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 58305779) is 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3C)cc2)c(C)c1.
What is the InChIKey of 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is GEAHBXFZKFZECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-16-21(28-19(3)31)6-11-24(17)30-23(10-13-26(32)33)9-12-25(30)20-4-7-22(8-5-20)29-15-14-27-18(29)2/h4-9,11-12,14-16H,10,13H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetamido-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).