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

C25H27N5O5 — CID 149371734

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

4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 149371734) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 149371734
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]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)CNCCC3C=N3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C25H27N5O5/c1-16(31)23(25(34)30-35)29-24(33)19-8-4-17(5-9-19)2-3-18-6-10-20(11-7-18)28-22(32)15-26-13-12-21-14-27-21/h4-11,14,16,21,23,26,31,35H,12-13,15H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t16-,21?,23+/m1/s1
• InChIKey: YJYCJYJIGMMYGJ-WRCFPPIZSA-N
• XLogP: 0.44
• TPSA: 152.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
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-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 149371734) is 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]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-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]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)CNCCC3C=N3)cc2)cc1)C(=O)NO.

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

The InChIKey is YJYCJYJIGMMYGJ-WRCFPPIZSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-16(31)23(25(34)30-35)29-24(33)19-8-4-17(5-9-19)2-3-18-6-10-20(11-7-18)28-22(32)15-26-13-12-21-14-27-21/h4-11,14,16,21,23,26,31,35H,12-13,15H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t16-,21?,23+/m1/s1.

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

4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 0.44, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[2-(2H-azirin-2-yl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 149371734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).