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

C25H28N4O3 — CID 46180797

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H28N4O3/c1-17-16-19(25(26)32)4-9-22(17)29-21(8-11-24(30)31)7-10-23(29)18-2-5-20(6-3-18)28-14-12-27-13-15-28/h2-7,9-10,16,27H,8,11-15H2,1H3,(H2,26,32)(H,30,31)
InChIKeyPNFQLTFHCMCCHD-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.98
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46180797) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46180797
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H28N4O3/c1-17-16-19(25(26)32)4-9-22(17)29-21(8-11-24(30)31)7-10-23(29)18-2-5-20(6-3-18)28-14-12-27-13-15-28/h2-7,9-10,16,27H,8,11-15H2,1H3,(H2,26,32)(H,30,31)
InChIKeyPNFQLTFHCMCCHD-UHFFFAOYSA-N
XLogP2.98
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid (CID 46180797) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is PNFQLTFHCMCCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-16-19(25(26)32)4-9-22(17)29-21(8-11-24(30)31)7-10-23(29)18-2-5-20(6-3-18)28-14-12-27-13-15-28/h2-7,9-10,16,27H,8,11-15H2,1H3,(H2,26,32)(H,30,31).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46180797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).