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

C25H34N4O5 — CID 87199602

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

4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199602) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 87199602
• Molecular Formula: C25H34N4O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.25
• IUPAC Name: 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: CCCCCCNCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C25H34N4O5/c1-3-4-5-6-15-26-16-22(31)27-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(32)28-23(17(2)30)25(33)29-34/h7-14,17,23,26,30,34H,3-6,15-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t17-,23+/m1/s1
• InChIKey: JZKSEQOQVLFCIX-HXOBKFHXSA-N
• XLogP: 2.45
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.45
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87199602) is 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CCCCCCNCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.

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

The InChIKey is JZKSEQOQVLFCIX-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-3-4-5-6-15-26-16-22(31)27-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(32)28-23(17(2)30)25(33)29-34/h7-14,17,23,26,30,34H,3-6,15-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t17-,23+/m1/s1.

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

4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 470.57 g/mol, XLogP of 2.45, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).