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

C31H31FN4O5 — CID 161091908

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

4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 161091908) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 161091908
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: 4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNCc3ccccc3F)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C30H27FN4O5.CH4/c1-20(36)28(30(39)35-40)34-29(38)23-14-10-21(11-15-23)6-2-3-7-22-12-16-25(17-13-22)33-27(37)19-32-18-24-8-4-5-9-26(24)31;/h4-5,8-17,20,28,32,36,40H,18-19H2,1H3,(H,33,37)(H,34,38)(H,35,39);1H4/t20-,28+;/m1./s1
• InChIKey: UHHFLMKYUYVHKS-GBDMDELXSA-N
• XLogP: 2.58
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	2.58
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-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The IUPAC name of 4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 161091908) is 4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

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

The canonical SMILES for 4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNCc3ccccc3F)cc2)cc1)C(=O)NO.

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

The InChIKey is UHHFLMKYUYVHKS-GBDMDELXSA-N. The full InChI is InChI=1S/C30H27FN4O5.CH4/c1-20(36)28(30(39)35-40)34-29(38)23-14-10-21(11-15-23)6-2-3-7-22-12-16-25(17-13-22)33-27(37)19-32-18-24-8-4-5-9-26(24)31;/h4-5,8-17,20,28,32,36,40H,18-19H2,1H3,(H,33,37)(H,34,38)(H,35,39);1H4/t20-,28+;/m1./s1.

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

4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 558.61 g/mol, XLogP of 2.58, 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-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 161091908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).