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

C33H40N4O5 — CID 159620138

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

4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 159620138) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]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-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 159620138
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: 4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(C(C)(C)C)cc3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C32H36N4O5.CH4/c1-21(37)29(31(40)36-41)35-30(39)25-13-7-22(8-14-25)5-6-23-11-17-27(18-12-23)34-28(38)20-33-19-24-9-15-26(16-10-24)32(2,3)4;/h7-18,21,29,33,37,41H,19-20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40);1H4/t21-,29+;/m1./s1
• InChIKey: MNUGLBXQSSMVPN-NTXTXXNISA-N
• XLogP: 3.73
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]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-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 159620138) is 4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]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-[(4-tert-butylphenyl)methylamino]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-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(C(C)(C)C)cc3)cc2)cc1)C(=O)NO.

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

The InChIKey is MNUGLBXQSSMVPN-NTXTXXNISA-N. The full InChI is InChI=1S/C32H36N4O5.CH4/c1-21(37)29(31(40)36-41)35-30(39)25-13-7-22(8-14-25)5-6-23-11-17-27(18-12-23)34-28(38)20-33-19-24-9-15-26(16-10-24)32(2,3)4;/h7-18,21,29,33,37,41H,19-20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40);1H4/t21-,29+;/m1./s1.

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

4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 572.71 g/mol, XLogP of 3.73, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 159620138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).