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

C22H20ClN3O4 — CID 46174968

IUPAC3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C22H20ClN3O4/c1-12-10-13(21(24)29)2-7-18(12)26-15(5-9-20(27)28)4-8-19(26)16-6-3-14(23)11-17(16)22(25)30/h2-4,6-8,10-11H,5,9H2,1H3,(H2,24,29)(H2,25,30)(H,27,28)
InChIKeyGCTCEMMSDGZFNA-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.32
Rot. Bonds7

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

3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174968) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174968
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C22H20ClN3O4/c1-12-10-13(21(24)29)2-7-18(12)26-15(5-9-20(27)28)4-8-19(26)16-6-3-14(23)11-17(16)22(25)30/h2-4,6-8,10-11H,5,9H2,1H3,(H2,24,29)(H2,25,30)(H,27,28)
InChIKeyGCTCEMMSDGZFNA-UHFFFAOYSA-N
XLogP3.32
TPSA128.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (CID 46174968) is 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1C(N)=O.
What is the InChIKey of 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is GCTCEMMSDGZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-12-10-13(21(24)29)2-7-18(12)26-15(5-9-20(27)28)4-8-19(26)16-6-3-14(23)11-17(16)22(25)30/h2-4,6-8,10-11H,5,9H2,1H3,(H2,24,29)(H2,25,30)(H,27,28).
What are the key properties of 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 425.87 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).