4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide

C28H27N3O7 — CID 23992015

IUPAC4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O7/c1-37-16-22(32)30-25(18-10-14-21(38-2)15-11-18)24(27(33)19-6-4-3-5-7-19)23(26(30)28(29)34)17-8-12-20(13-9-17)31(35)36/h3-15,23-26H,16H2,1-2H3,(H2,29,34)
InChIKeyOTNLQSOHPHKIOT-UHFFFAOYSA-N
MW517.54 g/mol
LogP3.27
Rot. Bonds9

About 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide

4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 23992015) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID23992015
Molecular FormulaC28H27N3O7
Molecular Weight517.54 g/mol
Exact Mass517.18
IUPAC Name4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O7/c1-37-16-22(32)30-25(18-10-14-21(38-2)15-11-18)24(27(33)19-6-4-3-5-7-19)23(26(30)28(29)34)17-8-12-20(13-9-17)31(35)36/h3-15,23-26H,16H2,1-2H3,(H2,29,34)
InChIKeyOTNLQSOHPHKIOT-UHFFFAOYSA-N
XLogP3.27
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.27
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'}

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Related Compounds

4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
2-(2-methoxyacetyl)-1-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23741800
1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 23793320
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 23848217
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23768510
4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-phenyl-1-(propylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23822271
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione
CID 132572475
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23967239

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide (CID 23992015) is 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide is COCC(=O)N1C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)C1c1ccc(OC)cc1.
What is the InChIKey of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is OTNLQSOHPHKIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7/c1-37-16-22(32)30-25(18-10-14-21(38-2)15-11-18)24(27(33)19-6-4-3-5-7-19)23(26(30)28(29)34)17-8-12-20(13-9-17)31(35)36/h3-15,23-26H,16H2,1-2H3,(H2,29,34).
What are the key properties of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide?
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23992015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).