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

C25H24N4O4 — CID 46181033

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2CO)cc1
InChIInChI=1S/C25H24N4O4/c1-16-14-18(25(26)33)4-9-21(16)29-20(8-11-24(31)32)7-10-22(29)17-2-5-19(6-3-17)28-13-12-27-23(28)15-30/h2-7,9-10,12-14,30H,8,11,15H2,1H3,(H2,26,33)(H,31,32)
InChIKeyLAIRKJKLXDXOCM-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.25
Rot. Bonds8

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46181033) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46181033
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2CO)cc1
InChIInChI=1S/C25H24N4O4/c1-16-14-18(25(26)33)4-9-21(16)29-20(8-11-24(31)32)7-10-22(29)17-2-5-19(6-3-17)28-13-12-27-23(28)15-30/h2-7,9-10,12-14,30H,8,11,15H2,1H3,(H2,26,33)(H,31,32)
InChIKeyLAIRKJKLXDXOCM-UHFFFAOYSA-N
XLogP3.25
TPSA123.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid 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 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid (CID 46181033) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2CO)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is LAIRKJKLXDXOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-14-18(25(26)33)4-9-21(16)29-20(8-11-24(31)32)7-10-22(29)17-2-5-19(6-3-17)28-13-12-27-23(28)15-30/h2-7,9-10,12-14,30H,8,11,15H2,1H3,(H2,26,33)(H,31,32).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).