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

C22H20N6O3 — CID 56679373

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H20N6O3/c1-13-12-16(21(23)31)6-9-18(13)28-17(8-11-20(29)30)7-10-19(28)14-2-4-15(5-3-14)22-24-26-27-25-22/h2-7,9-10,12H,8,11H2,1H3,(H2,23,31)(H,29,30)(H,24,25,26,27)
InChIKeyJHZPLKUVADIAOU-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.75
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 56679373) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID56679373
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H20N6O3/c1-13-12-16(21(23)31)6-9-18(13)28-17(8-11-20(29)30)7-10-19(28)14-2-4-15(5-3-14)22-24-26-27-25-22/h2-7,9-10,12H,8,11H2,1H3,(H2,23,31)(H,29,30)(H,24,25,26,27)
InChIKeyJHZPLKUVADIAOU-UHFFFAOYSA-N
XLogP2.75
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 56679373) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is JHZPLKUVADIAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-13-12-16(21(23)31)6-9-18(13)28-17(8-11-20(29)30)7-10-19(28)14-2-4-15(5-3-14)22-24-26-27-25-22/h2-7,9-10,12H,8,11H2,1H3,(H2,23,31)(H,29,30)(H,24,25,26,27).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 416.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 56679373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).