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

C20H24N4O5 — CID 87310241

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

4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87310241) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 87310241
• Molecular Formula: C20H24N4O5
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.17
• IUPAC Name: 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)CN)c2)cc1)C(=O)NO
• InChI: InChI=1S/C20H24N4O5/c1-12(25)18(20(28)24-29)23-19(27)15-7-5-14(6-8-15)16-4-2-3-13(9-16)11-22-17(26)10-21/h2-9,12,18,25,29H,10-11,21H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t12-,18+/m1/s1
• InChIKey: FETNTFUJLBONPS-XIKOKIGWSA-N
• XLogP: -0.09
• TPSA: 153.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87310241) is 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)CN)c2)cc1)C(=O)NO.

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

The InChIKey is FETNTFUJLBONPS-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(25)18(20(28)24-29)23-19(27)15-7-5-14(6-8-15)16-4-2-3-13(9-16)11-22-17(26)10-21/h2-9,12,18,25,29H,10-11,21H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t12-,18+/m1/s1.

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

4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 400.44 g/mol, XLogP of -0.09, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87310241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).