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

C30H33FN4O5 — CID 157438766

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

4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 157438766) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 157438766
• Molecular Formula: C30H33FN4O5
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.24
• IUPAC Name: 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-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#Cc2ccc(NC(=O)CNCCc3ccc(F)cc3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C29H29FN4O5.CH4/c1-19(35)27(29(38)34-39)33-28(37)23-10-4-20(5-11-23)2-3-21-8-14-25(15-9-21)32-26(36)18-31-17-16-22-6-12-24(30)13-7-22;/h4-15,19,27,31,35,39H,16-18H2,1H3,(H,32,36)(H,33,37)(H,34,38);1H4/t19-,27+;/m1./s1
• InChIKey: BRKMRHIVUNCGLF-ZLRSFIRASA-N
• XLogP: 2.62
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The IUPAC name of 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 157438766) is 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

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

The canonical SMILES for 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-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#Cc2ccc(NC(=O)CNCCc3ccc(F)cc3)cc2)cc1)C(=O)NO.

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

The InChIKey is BRKMRHIVUNCGLF-ZLRSFIRASA-N. The full InChI is InChI=1S/C29H29FN4O5.CH4/c1-19(35)27(29(38)34-39)33-28(37)23-10-4-20(5-11-23)2-3-21-8-14-25(15-9-21)32-26(36)18-31-17-16-22-6-12-24(30)13-7-22;/h4-15,19,27,31,35,39H,16-18H2,1H3,(H,32,36)(H,33,37)(H,34,38);1H4/t19-,27+;/m1./s1.

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

4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 548.62 g/mol, XLogP of 2.62, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 157438766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).