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

C30H37FN2O5S — CID 139322909

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

5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid (PubChem CID 139322909) has the molecular formula C30H37FN2O5S and a molecular weight of 556.70 g/mol. Its IUPAC name is 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid
• PubChem CID: 139322909
• Molecular Formula: C30H37FN2O5S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.24
• IUPAC Name: 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCCCOCCCCC(=O)O)SC)c(C3CC3)cc12
• InChI: InChI=1S/C30H37FN2O5S/c1-32-30(36)28-24-18-23(20-9-10-20)25(19-26(24)38-29(28)21-11-13-22(31)14-12-21)33(39-2)15-5-3-6-16-37-17-7-4-8-27(34)35/h11-14,18-20H,3-10,15-17H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: FWNIEVBXNHSLFV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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]-methylsulfanylamino]pentoxy]pentanoic acid?

The IUPAC name of 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid (CID 139322909) is 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid.

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

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

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

The InChIKey is FWNIEVBXNHSLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O5S/c1-32-30(36)28-24-18-23(20-9-10-20)25(19-26(24)38-29(28)21-11-13-22(31)14-12-21)33(39-2)15-5-3-6-16-37-17-7-4-8-27(34)35/h11-14,18-20H,3-10,15-17H2,1-2H3,(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]-methylsulfanylamino]pentoxy]pentanoic acid?

5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid has a molecular weight of 556.70 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 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]-methylsulfanylamino]pentoxy]pentanoic acid is sourced from PubChem (CID 139322909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).