4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C34H30N2O6S — CID 23762648

IUPAC4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3cccc(C)c3)N(C(=O)c3cccs3)C2(C)C(=O)O)cc1OC
InChIInChI=1S/C34H30N2O6S/c1-20-7-5-8-24(17-20)30-28(31(37)22-12-10-21(19-35)11-13-22)29(23-14-15-25(41-3)26(18-23)42-4)34(2,33(39)40)36(30)32(38)27-9-6-16-43-27/h5-18,28-30H,1-4H3,(H,39,40)
InChIKeyAAAOCHCEYHZTKL-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.27
Rot. Bonds8

About 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23762648) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23762648
Molecular FormulaC34H30N2O6S
Molecular Weight594.69 g/mol
Exact Mass594.18
IUPAC Name4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3cccc(C)c3)N(C(=O)c3cccs3)C2(C)C(=O)O)cc1OC
InChIInChI=1S/C34H30N2O6S/c1-20-7-5-8-24(17-20)30-28(31(37)22-12-10-21(19-35)11-13-22)29(23-14-15-25(41-3)26(18-23)42-4)34(2,33(39)40)36(30)32(38)27-9-6-16-43-27/h5-18,28-30H,1-4H3,(H,39,40)
InChIKeyAAAOCHCEYHZTKL-UHFFFAOYSA-N
XLogP6.27
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23762648) is 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3cccc(C)c3)N(C(=O)c3cccs3)C2(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AAAOCHCEYHZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-20-7-5-8-24(17-20)30-28(31(37)22-12-10-21(19-35)11-13-22)29(23-14-15-25(41-3)26(18-23)42-4)34(2,33(39)40)36(30)32(38)27-9-6-16-43-27/h5-18,28-30H,1-4H3,(H,39,40).
What are the key properties of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 594.69 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-2-methyl-5-(3-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23762648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).