N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane

C30H30FN5O4 — CID 158240610

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (PubChem CID 158240610) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• PubChem CID: 158240610
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• SMILES: C.NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNCc3ccc(F)cc3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C29H26FN5O4.CH4/c30-24-13-7-22(8-14-24)18-32-19-27(36)33-25-15-9-21(10-16-25)4-2-1-3-20-5-11-23(12-6-20)28(37)34-26(17-31)29(38)35-39;/h5-16,26,32,39H,17-19,31H2,(H,33,36)(H,34,37)(H,35,38);1H4/t26-;/m0./s1
• InChIKey: GFMLAQZSZAPLPO-SNYZSRNZSA-N
• XLogP: 2.16
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	2.16
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)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (CID 158240610) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is C.NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNCc3ccc(F)cc3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The InChIKey is GFMLAQZSZAPLPO-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H26FN5O4.CH4/c30-24-13-7-22(8-14-24)18-32-19-27(36)33-25-15-9-21(10-16-25)4-2-1-3-20-5-11-23(12-6-20)28(37)34-26(17-31)29(38)35-39;/h5-16,26,32,39H,17-19,31H2,(H,33,36)(H,34,37)(H,35,38);1H4/t26-;/m0./s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane has a molecular weight of 543.60 g/mol, XLogP of 2.16, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is sourced from PubChem (CID 158240610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).