4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C26H32N4O5 — CID 87199740

About 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199740) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 87199740
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C26H32N4O5/c1-15(31)24(26(34)30-35)29-25(33)19-6-4-17(5-7-19)18-8-10-21(11-9-18)28-23(32)14-27-22-13-16-2-3-20(22)12-16/h4-11,15-16,20,22,24,27,31,35H,2-3,12-14H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16+,20-,22-,24+/m1/s1
• InChIKey: XFQYWFTWXLLNPJ-IHNZGGLHSA-N
• XLogP: 2.05
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	2.05
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87199740) is 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is XFQYWFTWXLLNPJ-IHNZGGLHSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-15(31)24(26(34)30-35)29-25(33)19-6-4-17(5-7-19)18-8-10-21(11-9-18)28-23(32)14-27-22-13-16-2-3-20(22)12-16/h4-11,15-16,20,22,24,27,31,35H,2-3,12-14H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16+,20-,22-,24+/m1/s1.

What are the key properties of 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 480.57 g/mol, XLogP of 2.05, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).