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

C30H37FN2O7S — CID 139298299

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

5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid (PubChem CID 139298299) has the molecular formula C30H37FN2O7S and a molecular weight of 588.70 g/mol. Its IUPAC name is 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid
• PubChem CID: 139298299
• Molecular Formula: C30H37FN2O7S
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.23
• IUPAC Name: 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCCCCOCCCCC(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C30H37FN2O7S/c1-32-30(36)28-25-18-24(20-8-9-20)22(17-26(25)40-29(28)21-10-12-23(31)13-11-21)19-41(37,38)33-14-4-2-5-15-39-16-6-3-7-27(34)35/h10-13,17-18,20,33H,2-9,14-16,19H2,1H3,(H,32,36)(H,34,35)
• InChIKey: NIXBMAVVMQNBKB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid (CID 139298299) is 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid.

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

The canonical SMILES for 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCCCCOCCCCC(=O)O)c(C3CC3)cc12.

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

The InChIKey is NIXBMAVVMQNBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O7S/c1-32-30(36)28-25-18-24(20-8-9-20)22(17-26(25)40-29(28)21-10-12-23(31)13-11-21)19-41(37,38)33-14-4-2-5-15-39-16-6-3-7-27(34)35/h10-13,17-18,20,33H,2-9,14-16,19H2,1H3,(H,32,36)(H,34,35).

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

5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid has a molecular weight of 588.70 g/mol, XLogP of 5.34, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]pentoxy]pentanoic acid is sourced from PubChem (CID 139298299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).