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

C30H34N4O5 — CID 159689200

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane (PubChem CID 159689200) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]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-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane
• PubChem CID: 159689200
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane
• SMILES: C.Cc1cccc(CNCC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)c1
• InChI: InChI=1S/C29H30N4O5.CH4/c1-19-4-3-5-23(16-19)17-30-18-26(35)31-25-14-10-22(11-15-25)7-6-21-8-12-24(13-9-21)28(36)32-27(20(2)34)29(37)33-38;/h3-5,8-16,20,27,30,34,38H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,33,37);1H4/t20-,27+;/m1./s1
• InChIKey: MWEQGPKTGDRERX-BCKHYTPRSA-N
• XLogP: 2.74
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.74
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-[2-[4-[[2-[(3-methylphenyl)methylamino]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-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane (CID 159689200) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]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-[(3-methylphenyl)methylamino]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-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane is C.Cc1cccc(CNCC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane?

The InChIKey is MWEQGPKTGDRERX-BCKHYTPRSA-N. The full InChI is InChI=1S/C29H30N4O5.CH4/c1-19-4-3-5-23(16-19)17-30-18-26(35)31-25-14-10-22(11-15-25)7-6-21-8-12-24(13-9-21)28(36)32-27(20(2)34)29(37)33-38;/h3-5,8-16,20,27,30,34,38H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,33,37);1H4/t20-,27+;/m1./s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane has a molecular weight of 530.63 g/mol, XLogP of 2.74, 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-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 159689200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).