methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate

C31H37FN4O8S — CID 122573145

About methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate

methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate (PubChem CID 122573145) has the molecular formula C31H37FN4O8S and a molecular weight of 644.72 g/mol. Its IUPAC name is methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate
• PubChem CID: 122573145
• Molecular Formula: C31H37FN4O8S
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.23
• IUPAC Name: methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)NCC(=O)NCCCC(C)C(=O)OC)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C31H37FN4O8S/c1-18(31(40)43-3)6-5-13-34-26(37)16-35-27(38)17-36(45(4,41)42)24-15-25-23(14-22(24)19-7-8-19)28(30(39)33-2)29(44-25)20-9-11-21(32)12-10-20/h9-12,14-15,18-19H,5-8,13,16-17H2,1-4H3,(H,33,39)(H,34,37)(H,35,38)
• InChIKey: JHBBRNFPPANRDL-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 164.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate?

The IUPAC name of methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate (CID 122573145) is methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate.

What is the SMILES notation for methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate?

The canonical SMILES for methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)NCC(=O)NCCCC(C)C(=O)OC)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate?

The InChIKey is JHBBRNFPPANRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O8S/c1-18(31(40)43-3)6-5-13-34-26(37)16-35-27(38)17-36(45(4,41)42)24-15-25-23(14-22(24)19-7-8-19)28(30(39)33-2)29(44-25)20-9-11-21(32)12-10-20/h9-12,14-15,18-19H,5-8,13,16-17H2,1-4H3,(H,33,39)(H,34,37)(H,35,38).

What are the key properties of methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate?

methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate has a molecular weight of 644.72 g/mol, XLogP of 3.06, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate is sourced from PubChem (CID 122573145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).