4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

C35H28N4O6 — CID 23941301

IUPAC4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)Nc3ccccc3)C2C(=O)O)cc1OC
InChIInChI=1S/C35H28N4O6/c1-44-27-17-16-25(18-28(27)45-2)29-30(33(40)24-14-10-22(20-37)11-15-24)31(23-12-8-21(19-36)9-13-23)39(32(29)34(41)42)35(43)38-26-6-4-3-5-7-26/h3-18,29-32H,1-2H3,(H,38,43)(H,41,42)
InChIKeyBURYUJCBGXEWDW-UHFFFAOYSA-N
MW600.63 g/mol
LogP5.77
Rot. Bonds8

About 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23941301) has the molecular formula C35H28N4O6 and a molecular weight of 600.63 g/mol. Its IUPAC name is 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID23941301
Molecular FormulaC35H28N4O6
Molecular Weight600.63 g/mol
Exact Mass600.20
IUPAC Name4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)Nc3ccccc3)C2C(=O)O)cc1OC
InChIInChI=1S/C35H28N4O6/c1-44-27-17-16-25(18-28(27)45-2)29-30(33(40)24-14-10-22(20-37)11-15-24)31(23-12-8-21(19-36)9-13-23)39(32(29)34(41)42)35(43)38-26-6-4-3-5-7-26/h3-18,29-32H,1-2H3,(H,38,43)(H,41,42)
InChIKeyBURYUJCBGXEWDW-UHFFFAOYSA-N
XLogP5.77
TPSA152.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23823828
4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide
CID 23960299
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 23881307
4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-phenyl-1-(propylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23822271
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23967239
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23991589
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
N-(4-cyanophenyl)-3,5-dimethoxy-4-methylbenzamide
CID 8009162
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
N'-[1-(4-cyanophenyl)ethenyl]-3,4-dimethoxybenzohydrazide
CID 2453941
N-(4-cyanophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726945

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 23941301) is 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)Nc3ccccc3)C2C(=O)O)cc1OC.
What is the InChIKey of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BURYUJCBGXEWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O6/c1-44-27-17-16-25(18-28(27)45-2)29-30(33(40)24-14-10-22(20-37)11-15-24)31(23-12-8-21(19-36)9-13-23)39(32(29)34(41)42)35(43)38-26-6-4-3-5-7-26/h3-18,29-32H,1-2H3,(H,38,43)(H,41,42).
What are the key properties of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 600.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23941301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).