(Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C43H51FN2O14S — CID 153410542

About (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 153410542) has the molecular formula C43H51FN2O14S and a molecular weight of 870.95 g/mol. Its IUPAC name is (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• PubChem CID: 153410542
• Molecular Formula: C43H51FN2O14S
• Molecular Weight: 870.95 g/mol
• Exact Mass: 870.30
• IUPAC Name: (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCOCCOCCOCCOCCOCCOCc3cccc(/C(O)=C/C(=O)C(=O)O)c3)c(C3CC3)cc12
• InChI: InChI=1S/C43H51FN2O14S/c1-45-42(49)40-36-25-35(30-5-6-30)33(24-39(36)60-41(40)31-7-9-34(44)10-8-31)28-61(52,53)46-11-12-54-13-14-55-15-16-56-17-18-57-19-20-58-21-22-59-27-29-3-2-4-32(23-29)37(47)26-38(48)43(50)51/h2-4,7-10,23-26,30,46-47H,5-6,11-22,27-28H2,1H3,(H,45,49)(H,50,51)/b37-26-
• InChIKey: JWYQXBPUPUPDDJ-UOZKZNBHSA-N
• XLogP: 4.75
• TPSA: 218.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.95
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The IUPAC name of (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 153410542) is (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

What is the SMILES notation for (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The canonical SMILES for (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCOCCOCCOCCOCCOCCOCc3cccc(/C(O)=C/C(=O)C(=O)O)c3)c(C3CC3)cc12.

What is the InChIKey of (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The InChIKey is JWYQXBPUPUPDDJ-UOZKZNBHSA-N. The full InChI is InChI=1S/C43H51FN2O14S/c1-45-42(49)40-36-25-35(30-5-6-30)33(24-39(36)60-41(40)31-7-9-34(44)10-8-31)28-61(52,53)46-11-12-54-13-14-55-15-16-56-17-18-57-19-20-58-21-22-59-27-29-3-2-4-32(23-29)37(47)26-38(48)43(50)51/h2-4,7-10,23-26,30,46-47H,5-6,11-22,27-28H2,1H3,(H,45,49)(H,50,51)/b37-26-.

What are the key properties of (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

(Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 870.95 g/mol, XLogP of 4.75, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[2-[2-[2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 153410542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).