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

C25H30N4O5 — CID 59697182

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 59697182) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 59697182
• Molecular Formula: C25H30N4O5
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: CC(C)N(C)CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C25H30N4O5/c1-16(2)29(4)15-22(31)26-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)24(32)27-23(17(3)30)25(33)28-34/h7-14,16-17,23,30,34H,15H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t17-,23+/m1/s1
• InChIKey: YXUXDRRTXMOXIO-HXOBKFHXSA-N
• XLogP: 1.35
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	1.35
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-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide (CID 59697182) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]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-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide is CC(C)N(C)CC(=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-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is YXUXDRRTXMOXIO-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-16(2)29(4)15-22(31)26-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)24(32)27-23(17(3)30)25(33)28-34/h7-14,16-17,23,30,34H,15H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/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-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 466.54 g/mol, XLogP of 1.35, 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-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).