4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide

C27H23N3O5 — CID 73293569

About 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide (PubChem CID 73293569) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
• PubChem CID: 73293569
• Molecular Formula: C27H23N3O5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.16
• IUPAC Name: 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27-/m1/s1
• InChIKey: CXPNZJDYPDDMKA-SHQCIBLASA-N
• XLogP: 1.89
• TPSA: 144.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide (CID 73293569) is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide is C[C@@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?

The InChIKey is CXPNZJDYPDDMKA-SHQCIBLASA-N. The full InChI is InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27-/m1/s1.

What are the key properties of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide has a molecular weight of 469.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 73293569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).