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

C26H26N4O4 — CID 58305736

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H26N4O4/c1-16-14-18(26(27)33)4-9-22(16)30-19(7-11-25(31)32)6-10-23(30)21-8-5-20(15-24(21)34-3)29-13-12-28-17(29)2/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32)
InChIKeyZKXIYXSSJIAFCU-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.07
Rot. Bonds8

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 58305736) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID58305736
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H26N4O4/c1-16-14-18(26(27)33)4-9-22(16)30-19(7-11-25(31)32)6-10-23(30)21-8-5-20(15-24(21)34-3)29-13-12-28-17(29)2/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32)
InChIKeyZKXIYXSSJIAFCU-UHFFFAOYSA-N
XLogP4.07
TPSA112.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.07
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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 58305736) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is COc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is ZKXIYXSSJIAFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-16-14-18(26(27)33)4-9-22(16)30-19(7-11-25(31)32)6-10-23(30)21-8-5-20(15-24(21)34-3)29-13-12-28-17(29)2/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.07, 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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).