5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C33H28N2O5S — CID 23824485

IUPAC5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)COc3ccccc3)C(C)(C(=O)O)C2c2cccs2)cc1
InChIInChI=1S/C33H28N2O5S/c1-21-10-14-24(15-11-21)31(37)28-29(26-9-6-18-41-26)33(2,32(38)39)35(27(36)20-40-25-7-4-3-5-8-25)30(28)23-16-12-22(19-34)13-17-23/h3-18,28-30H,20H2,1-2H3,(H,38,39)
InChIKeyVPOMCATUFAISFF-UHFFFAOYSA-N
MW564.66 g/mol
LogP6.02
Rot. Bonds8

About 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23824485) has the molecular formula C33H28N2O5S and a molecular weight of 564.66 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23824485
Molecular FormulaC33H28N2O5S
Molecular Weight564.66 g/mol
Exact Mass564.17
IUPAC Name5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)COc3ccccc3)C(C)(C(=O)O)C2c2cccs2)cc1
InChIInChI=1S/C33H28N2O5S/c1-21-10-14-24(15-11-21)31(37)28-29(26-9-6-18-41-26)33(2,32(38)39)35(27(36)20-40-25-7-4-3-5-8-25)30(28)23-16-12-22(19-34)13-17-23/h3-18,28-30H,20H2,1-2H3,(H,38,39)
InChIKeyVPOMCATUFAISFF-UHFFFAOYSA-N
XLogP6.02
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23824485) is 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)COc3ccccc3)C(C)(C(=O)O)C2c2cccs2)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is VPOMCATUFAISFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5S/c1-21-10-14-24(15-11-21)31(37)28-29(26-9-6-18-41-26)33(2,32(38)39)35(27(36)20-40-25-7-4-3-5-8-25)30(28)23-16-12-22(19-34)13-17-23/h3-18,28-30H,20H2,1-2H3,(H,38,39).
What are the key properties of 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 564.66 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23824485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).