4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C36H36N2O6 — CID 23828205

IUPAC4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccc(C)cc3)N(C(=O)Nc3ccc(C)cc3)C(C)(C(=O)O)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H36N2O6/c1-22-6-10-25(11-7-22)32-30(33(39)26-14-20-29(44-5)21-15-26)31(24-12-18-28(43-4)19-13-24)36(3,34(40)41)38(32)35(42)37-27-16-8-23(2)9-17-27/h6-21,30-32H,1-5H3,(H,37,42)(H,40,41)
InChIKeyLLQANNAEBZOLBM-UHFFFAOYSA-N
MW592.69 g/mol
LogP7.04
Rot. Bonds8

About 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23828205) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID23828205
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccc(C)cc3)N(C(=O)Nc3ccc(C)cc3)C(C)(C(=O)O)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H36N2O6/c1-22-6-10-25(11-7-22)32-30(33(39)26-14-20-29(44-5)21-15-26)31(24-12-18-28(43-4)19-13-24)36(3,34(40)41)38(32)35(42)37-27-16-8-23(2)9-17-27/h6-21,30-32H,1-5H3,(H,37,42)(H,40,41)
InChIKeyLLQANNAEBZOLBM-UHFFFAOYSA-N
XLogP7.04
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
5-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23959139
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 23881307
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23765876
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23993867
N-[(1R,3S)-3-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-4-methylbenzamide
CID 68581834
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 23828205) is 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(=O)C2C(c3ccc(C)cc3)N(C(=O)Nc3ccc(C)cc3)C(C)(C(=O)O)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LLQANNAEBZOLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-22-6-10-25(11-7-22)32-30(33(39)26-14-20-29(44-5)21-15-26)31(24-12-18-28(43-4)19-13-24)36(3,34(40)41)38(32)35(42)37-27-16-8-23(2)9-17-27/h6-21,30-32H,1-5H3,(H,37,42)(H,40,41).
What are the key properties of 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 592.69 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23828205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).