[3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid

C26H38N3O7P — CID 145228018

About [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid

[3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid (PubChem CID 145228018) has the molecular formula C26H38N3O7P and a molecular weight of 535.58 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid.

Molecular Properties

• Compound Name: [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid
• PubChem CID: 145228018
• Molecular Formula: C26H38N3O7P
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.24
• IUPAC Name: [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(PO)c2)o1)C(CC)N(C=O)OC
• InChI: InChI=1S/C26H38N3O7P/c1-5-8-9-10-21(22(6-2)29(17-30)34-4)25(31)27-16-28-26(32)24-12-11-23(36-24)18-13-19(35-7-3)15-20(14-18)37-33/h11-15,17,21-22,33,37H,5-10,16H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: ROXDPQGWLRDREV-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 130.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid?

The IUPAC name of [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid (CID 145228018) is [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid.

What is the SMILES notation for [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid?

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

What is the InChIKey of [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid?

The InChIKey is ROXDPQGWLRDREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N3O7P/c1-5-8-9-10-21(22(6-2)29(17-30)34-4)25(31)27-16-28-26(32)24-12-11-23(36-24)18-13-19(35-7-3)15-20(14-18)37-33/h11-15,17,21-22,33,37H,5-10,16H2,1-4H3,(H,27,31)(H,28,32).

What are the key properties of [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid?

[3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid has a molecular weight of 535.58 g/mol, XLogP of 3.35, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid is sourced from PubChem (CID 145228018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).