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

C27H30N4O5 — CID 59697534

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59697534) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)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-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 59697534
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• SMILES: CC(C)CNCC(=O)Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C27H30N4O5/c1-18(2)16-28-17-24(33)29-23-14-10-21(11-15-23)7-5-4-6-20-8-12-22(13-9-20)26(34)30-25(19(3)32)27(35)31-36/h8-15,18-19,25,28,32,36H,16-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t19-,25+/m1/s1
• InChIKey: CSSNBDUHBVZSCY-CLOONOSVSA-N
• XLogP: 1.26
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	1.26
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'}, {'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-methylpropylamino)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-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (CID 59697534) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)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-methylpropylamino)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-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is CC(C)CNCC(=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-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The InChIKey is CSSNBDUHBVZSCY-CLOONOSVSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18(2)16-28-17-24(33)29-23-14-10-21(11-15-23)7-5-4-6-20-8-12-22(13-9-20)26(34)30-25(19(3)32)27(35)31-36/h8-15,18-19,25,28,32,36H,16-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t19-,25+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 1.26, 9 rotatable bonds, 6 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-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59697534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).