[5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid

C30H36FN3O11S — CID 175117014

About [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid

[5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid (PubChem CID 175117014) has the molecular formula C30H36FN3O11S and a molecular weight of 665.69 g/mol. Its IUPAC name is [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid
• PubChem CID: 175117014
• Molecular Formula: C30H36FN3O11S
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.21
• IUPAC Name: [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid
• SMILES: CC(C)(OCCOCCOCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC(=O)O)c2cc1C1CC1)S(C)(=O)=O)C(=O)NO
• InChI: InChI=1S/C30H36FN3O11S/c1-30(2,28(36)33-39)44-15-14-43-13-12-42-11-10-34(46(3,40)41)23-17-24-22(16-21(23)18-4-5-18)25(27(35)32-29(37)38)26(45-24)19-6-8-20(31)9-7-19/h6-9,16-18,39H,4-5,10-15H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)
• InChIKey: XEAHGSZLZFQGDT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 193.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid?

The IUPAC name of [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid (CID 175117014) is [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid.

What is the SMILES notation for [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid?

The canonical SMILES for [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid is CC(C)(OCCOCCOCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC(=O)O)c2cc1C1CC1)S(C)(=O)=O)C(=O)NO.

What is the InChIKey of [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid?

The InChIKey is XEAHGSZLZFQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O11S/c1-30(2,28(36)33-39)44-15-14-43-13-12-42-11-10-34(46(3,40)41)23-17-24-22(16-21(23)18-4-5-18)25(27(35)32-29(37)38)26(45-24)19-6-8-20(31)9-7-19/h6-9,16-18,39H,4-5,10-15H2,1-3H3,(H,32,35)(H,33,36)(H,37,38).

What are the key properties of [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid?

[5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid has a molecular weight of 665.69 g/mol, XLogP of 3.62, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid is sourced from PubChem (CID 175117014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).