N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide

C31H30N4O6 — CID 59697115

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59697115) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 59697115
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• SMILES: COc1ccccc1CNCC(=O)Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C31H30N4O6/c1-21(36)29(31(39)35-40)34-30(38)24-15-11-22(12-16-24)7-3-4-8-23-13-17-26(18-14-23)33-28(37)20-32-19-25-9-5-6-10-27(25)41-2/h5-6,9-18,21,29,32,36,40H,19-20H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t21-,29+/m1/s1
• InChIKey: AXBYCXGXRKEVOZ-PBBNMVCDSA-N
• XLogP: 1.81
• TPSA: 149.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (CID 59697115) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is COc1ccccc1CNCC(=O)Nc1ccc(C#CC#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-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The InChIKey is AXBYCXGXRKEVOZ-PBBNMVCDSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-21(36)29(31(39)35-40)34-30(38)24-15-11-22(12-16-24)7-3-4-8-23-13-17-26(18-14-23)33-28(37)20-32-19-25-9-5-6-10-27(25)41-2/h5-6,9-18,21,29,32,36,40H,19-20H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t21-,29+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 554.60 g/mol, XLogP of 1.81, 10 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-[4-[4-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59697115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).