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

C32H41N5O6 — CID 161107146

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

4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 161107146) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 161107146
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.CC(=O)N1CCC(N(CC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C2CC2)CC1
• InChI: InChI=1S/C31H37N5O6.CH4/c1-20(37)29(31(41)34-42)33-30(40)24-9-5-22(6-10-24)3-4-23-7-11-25(12-8-23)32-28(39)19-36(26-13-14-26)27-15-17-35(18-16-27)21(2)38;/h5-12,20,26-27,29,37,42H,13-19H2,1-2H3,(H,32,39)(H,33,40)(H,34,41);1H4/t20-,29+;/m1./s1
• InChIKey: UJEYEYXQOFPQGW-ZSMXOXBYSA-N
• XLogP: 2.12
• TPSA: 151.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The IUPAC name of 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 161107146) is 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

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

The canonical SMILES for 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is C.CC(=O)N1CCC(N(CC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C2CC2)CC1.

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

The InChIKey is UJEYEYXQOFPQGW-ZSMXOXBYSA-N. The full InChI is InChI=1S/C31H37N5O6.CH4/c1-20(37)29(31(41)34-42)33-30(40)24-9-5-22(6-10-24)3-4-23-7-11-25(12-8-23)32-28(39)19-36(26-13-14-26)27-15-17-35(18-16-27)21(2)38;/h5-12,20,26-27,29,37,42H,13-19H2,1-2H3,(H,32,39)(H,33,40)(H,34,41);1H4/t20-,29+;/m1./s1.

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

4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 591.71 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 161107146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).