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

C25H26N4O6 — CID 59698282

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

4-[4-[4-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59698282) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[4-[4-[[2-(2-hydroxyethylamino)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-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 59698282
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[4-[4-[[2-(2-hydroxyethylamino)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)CNCCO)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C25H26N4O6/c1-17(31)23(25(34)29-35)28-24(33)20-10-6-18(7-11-20)4-2-3-5-19-8-12-21(13-9-19)27-22(32)16-26-14-15-30/h6-13,17,23,26,30-31,35H,14-16H2,1H3,(H,27,32)(H,28,33)(H,29,34)/t17-,23+/m1/s1
• InChIKey: KJLLGLNPDMENKR-HXOBKFHXSA-N
• XLogP: -0.41
• TPSA: 160.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[4-[4-[[2-(2-hydroxyethylamino)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-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59698282) is 4-[4-[4-[[2-(2-hydroxyethylamino)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-(2-hydroxyethylamino)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-(2-hydroxyethylamino)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)CNCCO)cc2)cc1)C(=O)NO.

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

The InChIKey is KJLLGLNPDMENKR-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-17(31)23(25(34)29-35)28-24(33)20-10-6-18(7-11-20)4-2-3-5-19-8-12-21(13-9-19)27-22(32)16-26-14-15-30/h6-13,17,23,26,30-31,35H,14-16H2,1H3,(H,27,32)(H,28,33)(H,29,34)/t17-,23+/m1/s1.

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

4-[4-[4-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 478.51 g/mol, XLogP of -0.41, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59698282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).