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

C30H32N4O5 — CID 59697617

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 59697617) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 59697617
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: Cc1ccc(CN(C)CC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)cc1
• InChI: InChI=1S/C30H32N4O5/c1-20-4-6-24(7-5-20)18-34(3)19-27(36)31-26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)29(37)32-28(21(2)35)30(38)33-39/h4-7,10-17,21,28,35,39H,18-19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)/t21-,28+/m1/s1
• InChIKey: GCQJCLJBELYCAG-PIKZIKFNSA-N
• XLogP: 2.45
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.45
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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide (CID 59697617) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide is Cc1ccc(CN(C)CC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)cc1.

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

The InChIKey is GCQJCLJBELYCAG-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-20-4-6-24(7-5-20)18-34(3)19-27(36)31-26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)29(37)32-28(21(2)35)30(38)33-39/h4-7,10-17,21,28,35,39H,18-19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)/t21-,28+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 528.61 g/mol, XLogP of 2.45, 9 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-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).