4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

C33H29N3O7 — CID 23789878

IUPAC4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C(C)(C(=O)O)N2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C33H29N3O7/c1-33(31(38)39)28(21-13-17-25(18-14-21)36(41)42)27(30(37)23-9-5-3-6-10-23)29(22-15-19-26(43-2)20-16-22)35(33)32(40)34-24-11-7-4-8-12-24/h3-20,27-29H,1-2H3,(H,34,40)(H,38,39)
InChIKeyIGXBRQBYQKQYEK-UHFFFAOYSA-N
MW579.61 g/mol
LogP6.32
Rot. Bonds8

About 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23789878) has the molecular formula C33H29N3O7 and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID23789878
Molecular FormulaC33H29N3O7
Molecular Weight579.61 g/mol
Exact Mass579.20
IUPAC Name4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C(C)(C(=O)O)N2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C33H29N3O7/c1-33(31(38)39)28(21-13-17-25(18-14-21)36(41)42)27(30(37)23-9-5-3-6-10-23)29(22-15-19-26(43-2)20-16-22)35(33)32(40)34-24-11-7-4-8-12-24/h3-20,27-29H,1-2H3,(H,34,40)(H,38,39)
InChIKeyIGXBRQBYQKQYEK-UHFFFAOYSA-N
XLogP6.32
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 23824695
4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23828205
5-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23959139
1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23993867
5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23824029
(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42556378
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 70864326

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 23789878) is 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C(C)(C(=O)O)N2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IGXBRQBYQKQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O7/c1-33(31(38)39)28(21-13-17-25(18-14-21)36(41)42)27(30(37)23-9-5-3-6-10-23)29(22-15-19-26(43-2)20-16-22)35(33)32(40)34-24-11-7-4-8-12-24/h3-20,27-29H,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 579.61 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23789878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).