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

C24H22N4O3 — CID 46179476

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-c1c(CCC(=O)O)ccn1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)2-8-21(16)23-17(3-9-22(29)30)10-12-28(23)20-6-4-19(5-7-20)27-13-11-26-15-27/h2,4-8,10-15H,3,9H2,1H3,(H2,25,31)(H,29,30)
InChIKeyNVCJMYLJSSPEKR-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.75
Rot. Bonds7

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

3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid (PubChem CID 46179476) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid
PubChem CID46179476
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-c1c(CCC(=O)O)ccn1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)2-8-21(16)23-17(3-9-22(29)30)10-12-28(23)20-6-4-19(5-7-20)27-13-11-26-15-27/h2,4-8,10-15H,3,9H2,1H3,(H2,25,31)(H,29,30)
InChIKeyNVCJMYLJSSPEKR-UHFFFAOYSA-N
XLogP3.75
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid (CID 46179476) is 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-c1c(CCC(=O)O)ccn1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid?
The InChIKey is NVCJMYLJSSPEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)2-8-21(16)23-17(3-9-22(29)30)10-12-28(23)20-6-4-19(5-7-20)27-13-11-26-15-27/h2,4-8,10-15H,3,9H2,1H3,(H2,25,31)(H,29,30).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid has a molecular weight of 414.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-imidazol-1-ylphenyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 46179476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).