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

C32H34N4O5 — CID 59697008

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 59697008) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 59697008
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCC(c4ccccc4)CC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C32H34N4O5/c1-22(37)30(32(40)35-41)34-31(39)27-13-9-23(10-14-27)7-8-24-11-15-28(16-12-24)33-29(38)21-36-19-17-26(18-20-36)25-5-3-2-4-6-25/h2-6,9-16,22,26,30,37,41H,17-21H2,1H3,(H,33,38)(H,34,39)(H,35,40)/t22-,30+/m1/s1
• InChIKey: XFGRSUBAWCVQOO-RCRUUEGKSA-N
• XLogP: 2.89
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.89
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 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide (CID 59697008) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCC(c4ccccc4)CC3)cc2)cc1)C(=O)NO.

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

The InChIKey is XFGRSUBAWCVQOO-RCRUUEGKSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-22(37)30(32(40)35-41)34-31(39)27-13-9-23(10-14-27)7-8-24-11-15-28(16-12-24)33-29(38)21-36-19-17-26(18-20-36)25-5-3-2-4-6-25/h2-6,9-16,22,26,30,37,41H,17-21H2,1H3,(H,33,38)(H,34,39)(H,35,40)/t22-,30+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 554.65 g/mol, XLogP of 2.89, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).