5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid

C25H26N2O10 — CID 4966171

About 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid

5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid (PubChem CID 4966171) has the molecular formula C25H26N2O10 and a molecular weight of 514.49 g/mol. Its IUPAC name is 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
• PubChem CID: 4966171
• Molecular Formula: C25H26N2O10
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.16
• IUPAC Name: 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
• SMILES: COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)NC(CCC(N)=O)C(=O)O)ccc2C1=O
• InChI: InChI=1S/C25H26N2O10/c1-33-17-11-20(35-3)19(34-2)8-13(17)9-21-24(30)15-5-4-14(10-18(15)37-21)36-12-23(29)27-16(25(31)32)6-7-22(26)28/h4-5,8-11,16H,6-7,12H2,1-3H3,(H2,26,28)(H,27,29)(H,31,32)
• InChIKey: DSJMQJHLHVGIOM-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 172.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid?

The IUPAC name of 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid (CID 4966171) is 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid is COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)NC(CCC(N)=O)C(=O)O)ccc2C1=O.

What is the InChIKey of 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid?

The InChIKey is DSJMQJHLHVGIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O10/c1-33-17-11-20(35-3)19(34-2)8-13(17)9-21-24(30)15-5-4-14(10-18(15)37-21)36-12-23(29)27-16(25(31)32)6-7-22(26)28/h4-5,8-11,16H,6-7,12H2,1-3H3,(H2,26,28)(H,27,29)(H,31,32).

What are the key properties of 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid?

5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid has a molecular weight of 514.49 g/mol, XLogP of 1.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 4966171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).