N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane

C27H36N4O6 — CID 158703857

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane (PubChem CID 158703857) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane
• PubChem CID: 158703857
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane
• SMILES: C.CC(C)C(CO)NCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C26H32N4O6.CH4/c1-16(2)22(15-31)27-14-23(33)28-21-12-8-19(9-13-21)5-4-18-6-10-20(11-7-18)25(34)29-24(17(3)32)26(35)30-36;/h6-13,16-17,22,24,27,31-32,36H,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,35);1H4/t17-,22?,24+;/m1./s1
• InChIKey: IHWKDMFGLXCOSS-ZLILINARSA-N
• XLogP: 1.25
• TPSA: 160.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	7
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 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane (CID 158703857) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane is C.CC(C)C(CO)NCC(=O)Nc1ccc(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-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane?

The InChIKey is IHWKDMFGLXCOSS-ZLILINARSA-N. The full InChI is InChI=1S/C26H32N4O6.CH4/c1-16(2)22(15-31)27-14-23(33)28-21-12-8-19(9-13-21)5-4-18-6-10-20(11-7-18)25(34)29-24(17(3)32)26(35)30-36;/h6-13,16-17,22,24,27,31-32,36H,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,35);1H4/t17-,22?,24+;/m1./s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane has a molecular weight of 512.61 g/mol, XLogP of 1.25, 10 rotatable bonds, 7 hydrogen bond donors, and 7 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-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 158703857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).