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

C22H20N6O3 — CID 67178170

IUPAC2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(-c2ccc(-c3nn[nH]n3)cc2)ccc1C(C)C(=O)O
InChIInChI=1S/C22H20N6O3/c1-12-11-16(20(23)29)7-8-17(12)28-18(13(2)22(30)31)9-10-19(28)14-3-5-15(6-4-14)21-24-26-27-25-21/h3-11,13H,1-2H3,(H2,23,29)(H,30,31)(H,24,25,26,27)
InChIKeyOESGWZFYSBMTEM-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.92
Rot. Bonds6

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

2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 67178170) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID67178170
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(-c2ccc(-c3nn[nH]n3)cc2)ccc1C(C)C(=O)O
InChIInChI=1S/C22H20N6O3/c1-12-11-16(20(23)29)7-8-17(12)28-18(13(2)22(30)31)9-10-19(28)14-3-5-15(6-4-14)21-24-26-27-25-21/h3-11,13H,1-2H3,(H2,23,29)(H,30,31)(H,24,25,26,27)
InChIKeyOESGWZFYSBMTEM-UHFFFAOYSA-N
XLogP2.92
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.92
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 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 67178170) is 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(-c2ccc(-c3nn[nH]n3)cc2)ccc1C(C)C(=O)O.
What is the InChIKey of 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is OESGWZFYSBMTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-12-11-16(20(23)29)7-8-17(12)28-18(13(2)22(30)31)9-10-19(28)14-3-5-15(6-4-14)21-24-26-27-25-21/h3-11,13H,1-2H3,(H2,23,29)(H,30,31)(H,24,25,26,27).
What are the key properties of 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid?
2-[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 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 67178170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).