N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide

C28H29N3O4 — CID 59697196

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide (PubChem CID 59697196) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
• PubChem CID: 59697196
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
• SMILES: Cc1ccccc1CNCc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C28H29N3O4/c1-19-5-3-4-6-25(19)18-29-17-23-11-9-21(10-12-23)7-8-22-13-15-24(16-14-22)27(33)30-26(20(2)32)28(34)31-35/h3-6,9-16,20,26,29,32,35H,17-18H2,1-2H3,(H,30,33)(H,31,34)/t20-,26+/m1/s1
• InChIKey: IEGOFDLKZCQRRI-IBVKSMDESA-N
• XLogP: 2.67
• TPSA: 110.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide (CID 59697196) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide is Cc1ccccc1CNCc1ccc(C#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-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?

The InChIKey is IEGOFDLKZCQRRI-IBVKSMDESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-5-3-4-6-25(19)18-29-17-23-11-9-21(10-12-23)7-8-22-13-15-24(16-14-22)27(33)30-26(20(2)32)28(34)31-35/h3-6,9-16,20,26,29,32,35H,17-18H2,1-2H3,(H,30,33)(H,31,34)/t20-,26+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).