1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

C24H26N4O7S — CID 152725426

About 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (PubChem CID 152725426) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
• PubChem CID: 152725426
• Molecular Formula: C24H26N4O7S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CNC(C)=O)CC2C(=O)NO)cc1
• InChI: InChI=1S/C24H26N4O7S/c1-3-4-13-35-19-9-11-20(12-10-19)36(33,34)28-15-18-7-5-6-8-21(18)27(16-22(28)24(31)26-32)23(30)14-25-17(2)29/h5-12,22,32H,13-16H2,1-2H3,(H,25,29)(H,26,31)
• InChIKey: ZWMOBFMHOSMJIL-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

The IUPAC name of 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (CID 152725426) is 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

What is the SMILES notation for 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

The canonical SMILES for 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CNC(C)=O)CC2C(=O)NO)cc1.

What is the InChIKey of 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

The InChIKey is ZWMOBFMHOSMJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-3-4-13-35-19-9-11-20(12-10-19)36(33,34)28-15-18-7-5-6-8-21(18)27(16-22(28)24(31)26-32)23(30)14-25-17(2)29/h5-12,22,32H,13-16H2,1-2H3,(H,25,29)(H,26,31).

What are the key properties of 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 152725426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).