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

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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).