ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

C38H39FN4O10S — CID 148715349

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

ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 148715349) has the molecular formula C38H39FN4O10S and a molecular weight of 762.81 g/mol. Its IUPAC name is ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
• PubChem CID: 148715349
• Molecular Formula: C38H39FN4O10S
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.24
• IUPAC Name: ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
• SMILES: CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)CN(C)C(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C38H39FN4O10S/c1-5-52-38(49)31(45)18-30(44)25-8-6-7-22(15-25)19-41-33(46)20-42(3)34(47)21-43(54(4,50)51)29-17-32-28(16-27(29)23-9-10-23)35(37(48)40-2)36(53-32)24-11-13-26(39)14-12-24/h6-8,11-18,23,44H,5,9-10,19-21H2,1-4H3,(H,40,48)(H,41,46)
• InChIKey: SKJNPGWDGJQPFD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 192.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?

The IUPAC name of ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 148715349) is ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

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

The canonical SMILES for ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)CN(C)C(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)c1.

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

The InChIKey is SKJNPGWDGJQPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O10S/c1-5-52-38(49)31(45)18-30(44)25-8-6-7-22(15-25)19-41-33(46)20-42(3)34(47)21-43(54(4,50)51)29-17-32-28(16-27(29)23-9-10-23)35(37(48)40-2)36(53-32)24-11-13-26(39)14-12-24/h6-8,11-18,23,44H,5,9-10,19-21H2,1-4H3,(H,40,48)(H,41,46).

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

ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 762.81 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 148715349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).