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

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Related Compounds

4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23913032
1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23826365
4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23769151
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571
3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23799981
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23963941
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 23794881
1-(3-methylphenyl)-3-thiophen-2-ylurea
CID 108889157
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874

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).