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

C27H32N4O5 — CID 59697713

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

4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59697713) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 59697713
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCCCCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H32N4O5/c1-19(32)25(27(35)30-36)29-26(34)22-12-8-20(9-13-22)6-7-21-10-14-23(15-11-21)28-24(33)18-31-16-4-2-3-5-17-31/h8-15,19,25,32,36H,2-5,16-18H2,1H3,(H,28,33)(H,29,34)(H,30,35)/t19-,25+/m1/s1
• InChIKey: UAGQTIUUDSDJFF-CLOONOSVSA-N
• XLogP: 1.89
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	1.89
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-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59697713) is 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCCCCC3)cc2)cc1)C(=O)NO.

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

The InChIKey is UAGQTIUUDSDJFF-CLOONOSVSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-19(32)25(27(35)30-36)29-26(34)22-12-8-20(9-13-22)6-7-21-10-14-23(15-11-21)28-24(33)18-31-16-4-2-3-5-17-31/h8-15,19,25,32,36H,2-5,16-18H2,1H3,(H,28,33)(H,29,34)(H,30,35)/t19-,25+/m1/s1.

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

4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 492.58 g/mol, XLogP of 1.89, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).