3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid

C26H34N4O9 — CID 123999055

About 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid

3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 123999055) has the molecular formula C26H34N4O9 and a molecular weight of 546.58 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
• PubChem CID: 123999055
• Molecular Formula: C26H34N4O9
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.23
• IUPAC Name: 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(N)=O)cc(C(=O)O)c2)o1)C(CC)N(O)C=O
• InChI: InChI=1S/C26H34N4O9/c1-3-5-6-7-19(20(4-2)30(37)15-31)24(33)28-14-29-25(34)22-9-8-21(39-22)16-10-17(26(35)36)12-18(11-16)38-13-23(27)32/h8-12,15,19-20,37H,3-7,13-14H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,35,36)
• InChIKey: CIYVDOLHZQTJRJ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 201.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 123999055) is 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(N)=O)cc(C(=O)O)c2)o1)C(CC)N(O)C=O.

What is the InChIKey of 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?

The InChIKey is CIYVDOLHZQTJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O9/c1-3-5-6-7-19(20(4-2)30(37)15-31)24(33)28-14-29-25(34)22-9-8-21(39-22)16-10-17(26(35)36)12-18(11-16)38-13-23(27)32/h8-12,15,19-20,37H,3-7,13-14H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,35,36).

What are the key properties of 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?

3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 546.58 g/mol, XLogP of 2.14, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 123999055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).