4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C31H28N2O4S — CID 23913032

IUPAC4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2C(C(=O)O)C(c3cccs3)C(C(=O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C31H28N2O4S/c1-19-10-14-22(15-11-19)29(34)26-25(24-9-6-18-38-24)28(30(35)36)33(27(26)21-7-4-3-5-8-21)31(37)32-23-16-12-20(2)13-17-23/h3-18,25-28H,1-2H3,(H,32,37)(H,35,36)
InChIKeyWHMAHUJEVPLHPK-UHFFFAOYSA-N
MW524.64 g/mol
LogP6.69
Rot. Bonds6

About 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23913032) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23913032
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Name4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2C(C(=O)O)C(c3cccs3)C(C(=O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C31H28N2O4S/c1-19-10-14-22(15-11-19)29(34)26-25(24-9-6-18-38-24)28(30(35)36)33(27(26)21-7-4-3-5-8-21)31(37)32-23-16-12-20(2)13-17-23/h3-18,25-28H,1-2H3,(H,32,37)(H,35,36)
InChIKeyWHMAHUJEVPLHPK-UHFFFAOYSA-N
XLogP6.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23826365
4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
CID 23885391
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23991589
1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23769151
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23823828
3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23799981
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23941301
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23913032) is 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(NC(=O)N2C(C(=O)O)C(c3cccs3)C(C(=O)c3ccc(C)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is WHMAHUJEVPLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-19-10-14-22(15-11-19)29(34)26-25(24-9-6-18-38-24)28(30(35)36)33(27(26)21-7-4-3-5-8-21)31(37)32-23-16-12-20(2)13-17-23/h3-18,25-28H,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23913032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).