4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

C24H26BrN3O4 — CID 59697899

About 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 59697899) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 59697899
• Molecular Formula: C24H26BrN3O4
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.11
• IUPAC Name: 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCONC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CBr)cc2)cc1)C(C)C
• InChI: InChI=1S/C24H26BrN3O4/c1-4-32-28-24(31)22(16(2)3)27-23(30)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)26-21(29)15-25/h7-14,16,22H,4,15H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t22-/m0/s1
• InChIKey: QAFOHYLDCYYXPW-QFIPXVFZSA-N
• XLogP: 3.24
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 59697899) is 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is CCONC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CBr)cc2)cc1)C(C)C.

What is the InChIKey of 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is QAFOHYLDCYYXPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-4-32-28-24(31)22(16(2)3)27-23(30)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)26-21(29)15-25/h7-14,16,22H,4,15H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t22-/m0/s1.

What are the key properties of 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 500.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).