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

C32H30N2O4S — CID 23991589

IUPAC4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)Nc3cccc(C)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C32H30N2O4S/c1-19-12-14-22(15-13-19)30(35)27-26(25-11-6-16-39-25)29(31(36)37)34(28(27)23-9-4-7-20(2)17-23)32(38)33-24-10-5-8-21(3)18-24/h4-18,26-29H,1-3H3,(H,33,38)(H,36,37)
InChIKeyOHZXCJWPOPJCMO-UHFFFAOYSA-N
MW538.67 g/mol
LogP7.00
Rot. Bonds6

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

4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23991589) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23991589
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)Nc3cccc(C)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C32H30N2O4S/c1-19-12-14-22(15-13-19)30(35)27-26(25-11-6-16-39-25)29(31(36)37)34(28(27)23-9-4-7-20(2)17-23)32(38)33-24-10-5-8-21(3)18-24/h4-18,26-29H,1-3H3,(H,33,38)(H,36,37)
InChIKeyOHZXCJWPOPJCMO-UHFFFAOYSA-N
XLogP7.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23991589) is 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)Nc3cccc(C)c3)C2c2cccc(C)c2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OHZXCJWPOPJCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-19-12-14-22(15-13-19)30(35)27-26(25-11-6-16-39-25)29(31(36)37)34(28(27)23-9-4-7-20(2)17-23)32(38)33-24-10-5-8-21(3)18-24/h4-18,26-29H,1-3H3,(H,33,38)(H,36,37).
What are the key properties of 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 538.67 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23991589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).