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

C25H24N4O4 — CID 46174416

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C25H24N4O4/c1-16-13-17(25(26)32)3-8-21(16)29-18(6-10-24(30)31)5-9-22(29)20-7-4-19(14-23(20)33-2)28-12-11-27-15-28/h3-5,7-9,11-15H,6,10H2,1-2H3,(H2,26,32)(H,30,31)
InChIKeyXNWQCYUMFWSSDF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.76
Rot. Bonds8

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174416) 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-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174416
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C25H24N4O4/c1-16-13-17(25(26)32)3-8-21(16)29-18(6-10-24(30)31)5-9-22(29)20-7-4-19(14-23(20)33-2)28-12-11-27-15-28/h3-5,7-9,11-15H,6,10H2,1-2H3,(H2,26,32)(H,30,31)
InChIKeyXNWQCYUMFWSSDF-UHFFFAOYSA-N
XLogP3.76
TPSA112.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 46174416) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XNWQCYUMFWSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-13-17(25(26)32)3-8-21(16)29-18(6-10-24(30)31)5-9-22(29)20-7-4-19(14-23(20)33-2)28-12-11-27-15-28/h3-5,7-9,11-15H,6,10H2,1-2H3,(H2,26,32)(H,30,31).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 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-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).