4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

C32H25N3O4 — CID 23823828

IUPAC4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)O)N2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C32H25N3O4/c33-20-21-16-18-23(19-17-21)28-27(30(36)24-12-6-2-7-13-24)26(22-10-4-1-5-11-22)29(31(37)38)35(28)32(39)34-25-14-8-3-9-15-25/h1-19,26-29H,(H,34,39)(H,37,38)
InChIKeyBMDSVWMVTMMPEW-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.88
Rot. Bonds6

About 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23823828) has the molecular formula C32H25N3O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID23823828
Molecular FormulaC32H25N3O4
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)O)N2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C32H25N3O4/c33-20-21-16-18-23(19-17-21)28-27(30(36)24-12-6-2-7-13-24)26(22-10-4-1-5-11-22)29(31(37)38)35(28)32(39)34-25-14-8-3-9-15-25/h1-19,26-29H,(H,34,39)(H,37,38)
InChIKeyBMDSVWMVTMMPEW-UHFFFAOYSA-N
XLogP5.88
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23941301
4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23913032
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23967239
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23826365
4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-phenyl-1-(propylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23822271
(2S,3R)-N,2,3-triphenylaziridine-1-carboxamide
CID 131874554
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
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-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
CID 23885391

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 23823828) is 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is N#Cc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)O)N2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BMDSVWMVTMMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O4/c33-20-21-16-18-23(19-17-21)28-27(30(36)24-12-6-2-7-13-24)26(22-10-4-1-5-11-22)29(31(37)38)35(28)32(39)34-25-14-8-3-9-15-25/h1-19,26-29H,(H,34,39)(H,37,38).
What are the key properties of 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23823828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).