N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide

C26H28IN3O3S — CID 69107341

About N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide (PubChem CID 69107341) has the molecular formula C26H28IN3O3S and a molecular weight of 589.50 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide
• PubChem CID: 69107341
• Molecular Formula: C26H28IN3O3S
• Molecular Weight: 589.50 g/mol
• Exact Mass: 589.09
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide
• SMILES: CC(C)(I)C(O)(C(=O)N1CCCC1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
• InChI: InChI=1S/C26H28IN3O3S/c1-25(2,27)26(33,24(32)30-13-3-4-14-30)19-10-7-17(8-11-19)23(31)29-21-16-18(9-12-20(21)28)22-6-5-15-34-22/h5-12,15-16,33H,3-4,13-14,28H2,1-2H3,(H,29,31)
• InChIKey: XMGLMGYSBNQNPM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide (CID 69107341) is N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide is CC(C)(I)C(O)(C(=O)N1CCCC1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide?

The InChIKey is XMGLMGYSBNQNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IN3O3S/c1-25(2,27)26(33,24(32)30-13-3-4-14-30)19-10-7-17(8-11-19)23(31)29-21-16-18(9-12-20(21)28)22-6-5-15-34-22/h5-12,15-16,33H,3-4,13-14,28H2,1-2H3,(H,29,31).

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide?

N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide has a molecular weight of 589.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-(2-hydroxy-3-iodo-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)benzamide is sourced from PubChem (CID 69107341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).