3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid

C26H23N3O4 — CID 46181962

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C26H23N3O4/c1-16-14-19(26(27)33)6-10-22(16)29-21(9-13-25(31)32)8-11-23(29)18-4-2-17(3-5-18)20-7-12-24(30)28-15-20/h2-8,10-12,14-15H,9,13H2,1H3,(H2,27,33)(H,28,30)(H,31,32)
InChIKeyMUXMXSRPGUBGSY-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.92
Rot. Bonds7

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46181962) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46181962
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C26H23N3O4/c1-16-14-19(26(27)33)6-10-22(16)29-21(9-13-25(31)32)8-11-23(29)18-4-2-17(3-5-18)20-7-12-24(30)28-15-20/h2-8,10-12,14-15H,9,13H2,1H3,(H2,27,33)(H,28,30)(H,31,32)
InChIKeyMUXMXSRPGUBGSY-UHFFFAOYSA-N
XLogP3.92
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-(Methylamino)-4-oxobutyl)-N-methyl-9-methyl-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
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3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid
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1-[4-(Aminocarbonyl)-2-methylphenyl]-5-(4-chlorophenyl)-1h-pyrrole-2-propanoic acid
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1-[4-(Aminocarbonyl)-2-methylphenyl]-5-(4-bromophenyl)-1h-pyrrole-2-propanoic acid
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3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-chloro-2-formamidophenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid
CID 46174920
3-[5-(2-Carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174968
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid
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3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 46181962) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2ccc(=O)[nH]c2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is MUXMXSRPGUBGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-14-19(26(27)33)6-10-22(16)29-21(9-13-25(31)32)8-11-23(29)18-4-2-17(3-5-18)20-7-12-24(30)28-15-20/h2-8,10-12,14-15H,9,13H2,1H3,(H2,27,33)(H,28,30)(H,31,32).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 441.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(6-oxo-1H-pyridin-3-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).