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

C25H32N4O5 — CID 158664575

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

4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 158664575) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[2-[4-[[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 158664575
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: 4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.CCN(C)CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C24H28N4O5.CH4/c1-4-28(3)15-21(30)25-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)23(31)26-22(16(2)29)24(32)27-33;/h7-14,16,22,29,33H,4,15H2,1-3H3,(H,25,30)(H,26,31)(H,27,32);1H4/t16-,22+;/m1./s1
• InChIKey: IDEMGOMMGRMVTK-DHIMAAOOSA-N
• XLogP: 1.60
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
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-[2-[4-[[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 158664575) is 4-[2-[4-[[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is C.CCN(C)CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.

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

The InChIKey is IDEMGOMMGRMVTK-DHIMAAOOSA-N. The full InChI is InChI=1S/C24H28N4O5.CH4/c1-4-28(3)15-21(30)25-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)23(31)26-22(16(2)29)24(32)27-33;/h7-14,16,22,29,33H,4,15H2,1-3H3,(H,25,30)(H,26,31)(H,27,32);1H4/t16-,22+;/m1./s1.

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

4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 468.55 g/mol, XLogP of 1.60, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 158664575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).