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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

C51H50N8O8 — CID 89351118

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)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
SMILESCOc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.COc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H26N4O4.C25H24N4O4/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;1-16-13-17(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/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32);3-5,7-9,11-15H,6,10H2,1-2H3,(H2,26,32)(H,30,31)
InChIKeyQEIFFLZDJDEBLS-UHFFFAOYSA-N
MW903.01 g/mol
LogP7.83
Rot. Bonds16

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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 89351118) has the molecular formula C51H50N8O8 and a molecular weight of 903.01 g/mol. Its IUPAC name is 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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]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;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID89351118
Molecular FormulaC51H50N8O8
Molecular Weight903.01 g/mol
Exact Mass902.38
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)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
SMILESCOc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.COc1cc(-n2ccnc2C)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H26N4O4.C25H24N4O4/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;1-16-13-17(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/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32);3-5,7-9,11-15H,6,10H2,1-2H3,(H2,26,32)(H,30,31)
InChIKeyQEIFFLZDJDEBLS-UHFFFAOYSA-N
XLogP7.83
TPSA224.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.01
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-[2-methoxy-4-(2-methylimidazol-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-imidazol-1-yl-2-methoxyphenyl)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?
The IUPAC name 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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 89351118) is 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-[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-(4-imidazol-1-yl-2-methoxyphenyl)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?
The canonical SMILES for 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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is COc1cc(-n2ccnc2)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C.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-(4-imidazol-1-yl-2-methoxyphenyl)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?
The InChIKey is QEIFFLZDJDEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.C25H24N4O4/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;1-16-13-17(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/h4-6,8-10,12-15H,7,11H2,1-3H3,(H2,27,33)(H,31,32);3-5,7-9,11-15H,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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
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-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 903.01 g/mol, XLogP of 7.83, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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;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 89351118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).