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

C26H30N4O9 — CID 4839840

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

5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid (PubChem CID 4839840) has the molecular formula C26H30N4O9 and a molecular weight of 542.55 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
• PubChem CID: 4839840
• Molecular Formula: C26H30N4O9
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: 5-(diaminomethylideneamino)-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(CCCN=C(N)N)C(=O)O)ccc2C1=O
• InChI: InChI=1S/C26H30N4O9/c1-35-18-12-21(37-3)20(36-2)9-14(18)10-22-24(32)16-7-6-15(11-19(16)39-22)38-13-23(31)30-17(25(33)34)5-4-8-29-26(27)28/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(H,30,31)(H,33,34)(H4,27,28,29)
• InChIKey: GBTVENDTFDIRGI-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 194.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid (CID 4839840) is 5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-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(CCCN=C(N)N)C(=O)O)ccc2C1=O.

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

The InChIKey is GBTVENDTFDIRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O9/c1-35-18-12-21(37-3)20(36-2)9-14(18)10-22-24(32)16-7-6-15(11-19(16)39-22)38-13-23(31)30-17(25(33)34)5-4-8-29-26(27)28/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(H,30,31)(H,33,34)(H4,27,28,29).

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

5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid has a molecular weight of 542.55 g/mol, XLogP of 1.33, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 4839840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).