1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C28H26N2O7S — CID 23993867

IUPAC1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3cccs3)C(C)(C(=O)O)N2C(=O)C2CC2)cc1
InChIInChI=1S/C28H26N2O7S/c1-28(27(33)34)23(21-4-3-15-38-21)22(25(31)17-7-11-19(12-8-17)30(35)36)24(29(28)26(32)18-5-6-18)16-9-13-20(37-2)14-10-16/h3-4,7-15,18,22-24H,5-6H2,1-2H3,(H,33,34)
InChIKeyWQOKMDJJSQCUKA-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.08
Rot. Bonds8

About 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23993867) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23993867
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3cccs3)C(C)(C(=O)O)N2C(=O)C2CC2)cc1
InChIInChI=1S/C28H26N2O7S/c1-28(27(33)34)23(21-4-3-15-38-21)22(25(31)17-7-11-19(12-8-17)30(35)36)24(29(28)26(32)18-5-6-18)16-9-13-20(37-2)14-10-16/h3-4,7-15,18,22-24H,5-6H2,1-2H3,(H,33,34)
InChIKeyWQOKMDJJSQCUKA-UHFFFAOYSA-N
XLogP5.08
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-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

4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23824485
4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 23790096
4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 70864326
4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23828205
4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-2-methyl-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23912786
1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 23824695
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 23793320
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622581
4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
CID 23966683
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23993867) is 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3cccs3)C(C)(C(=O)O)N2C(=O)C2CC2)cc1.
What is the InChIKey of 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is WQOKMDJJSQCUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-28(27(33)34)23(21-4-3-15-38-21)22(25(31)17-7-11-19(12-8-17)30(35)36)24(29(28)26(32)18-5-6-18)16-9-13-20(37-2)14-10-16/h3-4,7-15,18,22-24H,5-6H2,1-2H3,(H,33,34).
What are the key properties of 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23993867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).