1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C29H29NO4S — CID 23769151

IUPAC1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)C3CCCC3)C2c2ccccc2)cc1
InChIInChI=1S/C29H29NO4S/c1-18-13-15-20(16-14-18)27(31)24-23(22-12-7-17-35-22)26(29(33)34)30(28(32)21-10-5-6-11-21)25(24)19-8-3-2-4-9-19/h2-4,7-9,12-17,21,23-26H,5-6,10-11H2,1H3,(H,33,34)
InChIKeyOCUHXCVCUACMDN-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.87
Rot. Bonds6

About 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23769151) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23769151
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Name1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)C3CCCC3)C2c2ccccc2)cc1
InChIInChI=1S/C29H29NO4S/c1-18-13-15-20(16-14-18)27(31)24-23(22-12-7-17-35-22)26(29(33)34)30(28(32)21-10-5-6-11-21)25(24)19-8-3-2-4-9-19/h2-4,7-9,12-17,21,23-26H,5-6,10-11H2,1H3,(H,33,34)
InChIKeyOCUHXCVCUACMDN-UHFFFAOYSA-N
XLogP5.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-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

Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 44432022
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-2-isobutyl-1-(naphthalene-1-carbonyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275437
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892327
(2S,4S,5R)-2-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432024
(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]-4-(trifluoromethylsulfonylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 44432025
Ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 44532898
(2S,4S,5R)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432015
(2R,3S,5S)-5-carbamoyl-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432016
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 53312849

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23769151) is 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)C3CCCC3)C2c2ccccc2)cc1.
What is the InChIKey of 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OCUHXCVCUACMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-18-13-15-20(16-14-18)27(31)24-23(22-12-7-17-35-22)26(29(33)34)30(28(32)21-10-5-6-11-21)25(24)19-8-3-2-4-9-19/h2-4,7-9,12-17,21,23-26H,5-6,10-11H2,1H3,(H,33,34).
What are the key properties of 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23769151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).