N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide

C24H22F2N4O4 — CID 87084903

About N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide (PubChem CID 87084903) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide
• PubChem CID: 87084903
• Molecular Formula: C24H22F2N4O4
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.16
• IUPAC Name: N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide
• SMILES: CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2N)cc1)C(=O)NO
• InChI: InChI=1S/C24H22F2N4O4/c1-15(31)29-24(2,23(25)26)20(22(33)30-34)28-21(32)18-13-11-16(12-14-18)7-3-4-8-17-9-5-6-10-19(17)27/h5-6,9-14,20,23,34H,27H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t20-,24?/m1/s1
• InChIKey: IKTATOFFGVULJS-CGHJUBPDSA-N
• XLogP: 1.44
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide (CID 87084903) is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide?

The canonical SMILES for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide is CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2N)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide?

The InChIKey is IKTATOFFGVULJS-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-15(31)29-24(2,23(25)26)20(22(33)30-34)28-21(32)18-13-11-16(12-14-18)7-3-4-8-17-9-5-6-10-19(17)27/h5-6,9-14,20,23,34H,27H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t20-,24?/m1/s1.

What are the key properties of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide?

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide has a molecular weight of 468.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 87084903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).