2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate

C34H45FN2O7S — CID 134275201

About 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate

2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate (PubChem CID 134275201) has the molecular formula C34H45FN2O7S and a molecular weight of 644.81 g/mol. Its IUPAC name is 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
• PubChem CID: 134275201
• Molecular Formula: C34H45FN2O7S
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.29
• IUPAC Name: 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)OCC(C)C)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C34H45FN2O7S/c1-23(2)22-43-31(38)10-6-9-19-42-18-8-5-7-17-37(45(4,40)41)29-21-30-28(20-27(29)24-11-12-24)32(34(39)36-3)33(44-30)25-13-15-26(35)16-14-25/h13-16,20-21,23-24H,5-12,17-19,22H2,1-4H3,(H,36,39)
• InChIKey: RYROMUBRVBKSOL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate?

The IUPAC name of 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate (CID 134275201) is 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate.

What is the SMILES notation for 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate?

The canonical SMILES for 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)OCC(C)C)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate?

The InChIKey is RYROMUBRVBKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O7S/c1-23(2)22-43-31(38)10-6-9-19-42-18-8-5-7-17-37(45(4,40)41)29-21-30-28(20-27(29)24-11-12-24)32(34(39)36-3)33(44-30)25-13-15-26(35)16-14-25/h13-16,20-21,23-24H,5-12,17-19,22H2,1-4H3,(H,36,39).

What are the key properties of 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate?

2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate has a molecular weight of 644.81 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate is sourced from PubChem (CID 134275201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).