4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C37H37FN4O10S — CID 147857193

About 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 147857193) has the molecular formula C37H37FN4O10S and a molecular weight of 748.79 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• PubChem CID: 147857193
• Molecular Formula: C37H37FN4O10S
• Molecular Weight: 748.79 g/mol
• Exact Mass: 748.22
• IUPAC Name: 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)NC(C)(C)C(=O)NCc3cccc(C(O)=CC(=O)C(=O)O)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C37H37FN4O10S/c1-37(2,36(49)40-18-20-6-5-7-23(14-20)28(43)17-29(44)35(47)48)41-31(45)19-42(53(4,50)51)27-16-30-26(15-25(27)21-8-9-21)32(34(46)39-3)33(52-30)22-10-12-24(38)13-11-22/h5-7,10-17,21,43H,8-9,18-19H2,1-4H3,(H,39,46)(H,40,49)(H,41,45)(H,47,48)
• InChIKey: ITZSJNLGYVGMLT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 212.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?

The IUPAC name of 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 147857193) is 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

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

The canonical SMILES for 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)NC(C)(C)C(=O)NCc3cccc(C(O)=CC(=O)C(=O)O)c3)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is ITZSJNLGYVGMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O10S/c1-37(2,36(49)40-18-20-6-5-7-23(14-20)28(43)17-29(44)35(47)48)41-31(45)19-42(53(4,50)51)27-16-30-26(15-25(27)21-8-9-21)32(34(46)39-3)33(52-30)22-10-12-24(38)13-11-22/h5-7,10-17,21,43H,8-9,18-19H2,1-4H3,(H,39,46)(H,40,49)(H,41,45)(H,47,48).

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

4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 748.79 g/mol, XLogP of 4.01, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 147857193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).