4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C28H33N5O5 — CID 59697023

About 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59697023) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 59697023
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN[C@H]3CN4CCC3CC4)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C28H33N5O5/c1-18(34)26(28(37)32-38)31-27(36)22-8-4-19(5-9-22)2-3-20-6-10-23(11-7-20)30-25(35)16-29-24-17-33-14-12-21(24)13-15-33/h4-11,18,21,24,26,29,34,38H,12-17H2,1H3,(H,30,35)(H,31,36)(H,32,37)/t18-,24+,26+/m1/s1
• InChIKey: PJWLIVRNHUDKFE-VAQLEPBLSA-N
• XLogP: 0.69
• TPSA: 143.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	0.69
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 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59697023) is 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN[C@H]3CN4CCC3CC4)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is PJWLIVRNHUDKFE-VAQLEPBLSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-18(34)26(28(37)32-38)31-27(36)22-8-4-19(5-9-22)2-3-20-6-10-23(11-7-20)30-25(35)16-29-24-17-33-14-12-21(24)13-15-33/h4-11,18,21,24,26,29,34,38H,12-17H2,1H3,(H,30,35)(H,31,36)(H,32,37)/t18-,24+,26+/m1/s1.

What are the key properties of 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 519.60 g/mol, XLogP of 0.69, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).