4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C30H27FN4O5 — CID 59697269

About 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59697269) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 59697269
• Molecular Formula: C30H27FN4O5
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNCc3cccc(F)c3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C30H27FN4O5/c1-20(36)28(30(39)35-40)34-29(38)24-13-9-21(10-14-24)5-2-3-6-22-11-15-26(16-12-22)33-27(37)19-32-18-23-7-4-8-25(31)17-23/h4,7-17,20,28,32,36,40H,18-19H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t20-,28+/m1/s1
• InChIKey: DMTZIYXXWYIKSE-NGOKVRLYSA-N
• XLogP: 1.94
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59697269) is 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNCc3cccc(F)c3)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is DMTZIYXXWYIKSE-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-20(36)28(30(39)35-40)34-29(38)24-13-9-21(10-14-24)5-2-3-6-22-11-15-26(16-12-22)33-27(37)19-32-18-23-7-4-8-25(31)17-23/h4,7-17,20,28,32,36,40H,18-19H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t20-,28+/m1/s1.

What are the key properties of 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 542.57 g/mol, XLogP of 1.94, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).