3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide

C31H32N4O6S — CID 23770101

IUPAC3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C2C(C(=O)c3cc(C)sc3C)C(c3cccc([N+](=O)[O-])c3)N(C(=O)C3CCC3)C2C(N)=O)cc1
InChIInChI=1S/C31H32N4O6S/c1-16-14-24(17(2)42-16)29(37)26-25(19-10-12-22(13-11-19)33-18(3)36)28(30(32)38)34(31(39)20-6-4-7-20)27(26)21-8-5-9-23(15-21)35(40)41/h5,8-15,20,25-28H,4,6-7H2,1-3H3,(H2,32,38)(H,33,36)
InChIKeyCKQKPBVZKBXFQL-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.05
Rot. Bonds8

About 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide

3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 23770101) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID23770101
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C2C(C(=O)c3cc(C)sc3C)C(c3cccc([N+](=O)[O-])c3)N(C(=O)C3CCC3)C2C(N)=O)cc1
InChIInChI=1S/C31H32N4O6S/c1-16-14-24(17(2)42-16)29(37)26-25(19-10-12-22(13-11-19)33-18(3)36)28(30(32)38)34(31(39)20-6-4-7-20)27(26)21-8-5-9-23(15-21)35(40)41/h5,8-15,20,25-28H,4,6-7H2,1-3H3,(H2,32,38)(H,33,36)
InChIKeyCKQKPBVZKBXFQL-UHFFFAOYSA-N
XLogP5.05
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
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-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide
CID 23740266
N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide
CID 23852758
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 23790096
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide
CID 56668620
N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline
CID 165364389
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23789726
(3-nitrophenyl)cycloheptane
CID 142001294
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide (CID 23770101) is 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(C2C(C(=O)c3cc(C)sc3C)C(c3cccc([N+](=O)[O-])c3)N(C(=O)C3CCC3)C2C(N)=O)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is CKQKPBVZKBXFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-16-14-24(17(2)42-16)29(37)26-25(19-10-12-22(13-11-19)33-18(3)36)28(30(32)38)34(31(39)20-6-4-7-20)27(26)21-8-5-9-23(15-21)35(40)41/h5,8-15,20,25-28H,4,6-7H2,1-3H3,(H2,32,38)(H,33,36).
What are the key properties of 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide?
3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-1-(cyclobutanecarbonyl)-4-(2,5-dimethylthiophene-3-carbonyl)-5-(3-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23770101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).