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

C25H32N4O5 — CID 159026636

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

4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 159026636) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: 4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 159026636
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: 4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.CC(C)[C@H](N)C(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C24H28N4O5.CH4/c1-14(2)20(25)23(31)26-19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)22(30)27-21(15(3)29)24(32)28-33;/h6-15,20-21,29,33H,25H2,1-3H3,(H,26,31)(H,27,30)(H,28,32);1H4/t15-,20+,21+;/m1./s1
• InChIKey: JUIZARMXTARDDW-JWSHHTFZSA-N
• XLogP: 1.63
• TPSA: 153.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	1.63
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-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The IUPAC name of 4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 159026636) is 4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

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

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

The InChIKey is JUIZARMXTARDDW-JWSHHTFZSA-N. The full InChI is InChI=1S/C24H28N4O5.CH4/c1-14(2)20(25)23(31)26-19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)22(30)27-21(15(3)29)24(32)28-33;/h6-15,20-21,29,33H,25H2,1-3H3,(H,26,31)(H,27,30)(H,28,32);1H4/t15-,20+,21+;/m1./s1.

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

4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 468.55 g/mol, XLogP of 1.63, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 159026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).