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

C26H34N4O6 — CID 157379160

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane (PubChem CID 157379160) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
• PubChem CID: 157379160
• Molecular Formula: C26H34N4O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
• SMILES: C.COCCCNCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C25H30N4O6.CH4/c1-17(30)23(25(33)29-34)28-24(32)20-10-6-18(7-11-20)4-5-19-8-12-21(13-9-19)27-22(31)16-26-14-3-15-35-2;/h6-13,17,23,26,30,34H,3,14-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,33);1H4/t17-,23+;/m1./s1
• InChIKey: BKRBCEGRSOLJHA-KAPRSBACSA-N
• XLogP: 1.27
• TPSA: 149.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	1.27
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 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane (CID 157379160) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane is C.COCCCNCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.

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

The InChIKey is BKRBCEGRSOLJHA-KAPRSBACSA-N. The full InChI is InChI=1S/C25H30N4O6.CH4/c1-17(30)23(25(33)29-34)28-24(32)20-10-6-18(7-11-20)4-5-19-8-12-21(13-9-19)27-22(31)16-26-14-3-15-35-2;/h6-13,17,23,26,30,34H,3,14-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,33);1H4/t17-,23+;/m1./s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane has a molecular weight of 498.58 g/mol, XLogP of 1.27, 11 rotatable bonds, 6 hydrogen bond donors, and 7 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-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 157379160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).