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

C26H29N3O3 — CID 56672678

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H29N3O3/c1-18-17-20(26(27)32)7-12-23(18)29-22(11-14-25(30)31)10-13-24(29)19-5-8-21(9-6-19)28-15-3-2-4-16-28/h5-10,12-13,17H,2-4,11,14-16H2,1H3,(H2,27,32)(H,30,31)
InChIKeyGEYFNTCNCKLMSQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.56
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 56672678) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID56672678
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H29N3O3/c1-18-17-20(26(27)32)7-12-23(18)29-22(11-14-25(30)31)10-13-24(29)19-5-8-21(9-6-19)28-15-3-2-4-16-28/h5-10,12-13,17H,2-4,11,14-16H2,1H3,(H2,27,32)(H,30,31)
InChIKeyGEYFNTCNCKLMSQ-UHFFFAOYSA-N
XLogP4.56
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid (CID 56672678) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is GEYFNTCNCKLMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-17-20(26(27)32)7-12-23(18)29-22(11-14-25(30)31)10-13-24(29)19-5-8-21(9-6-19)28-15-3-2-4-16-28/h5-10,12-13,17H,2-4,11,14-16H2,1H3,(H2,27,32)(H,30,31).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 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-piperidin-1-ylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 56672678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).