5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid

C29H33FN4O8S — CID 122573387

About 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid

5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 122573387) has the molecular formula C29H33FN4O8S and a molecular weight of 616.67 g/mol. Its IUPAC name is 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 122573387
• Molecular Formula: C29H33FN4O8S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.20
• IUPAC Name: 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(=O)CNC(=O)CCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C29H33FN4O8S/c1-31-29(39)27-21-14-20(17-6-7-17)22(15-23(21)42-28(27)18-8-10-19(30)11-9-18)34(43(2,40)41)13-12-32-25(36)16-33-24(35)4-3-5-26(37)38/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,31,39)(H,32,36)(H,33,35)(H,37,38)
• InChIKey: BYFDWTNDAMLHLO-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 175.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 122573387) is 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(=O)CNC(=O)CCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is BYFDWTNDAMLHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O8S/c1-31-29(39)27-21-14-20(17-6-7-17)22(15-23(21)42-28(27)18-8-10-19(30)11-9-18)34(43(2,40)41)13-12-32-25(36)16-33-24(35)4-3-5-26(37)38/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,31,39)(H,32,36)(H,33,35)(H,37,38).

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

5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 616.67 g/mol, XLogP of 2.73, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122573387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).