[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid

C25H40N3O9P — CID 146176553

About [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid

[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid (PubChem CID 146176553) has the molecular formula C25H40N3O9P and a molecular weight of 557.58 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid
• PubChem CID: 146176553
• Molecular Formula: C25H40N3O9P
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.25
• IUPAC Name: [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)C1CCC(c2cc(OCC)cc(P(=O)(O)O)c2)O1)C(CC)N(O)C=O
• InChI: InChI=1S/C25H40N3O9P/c1-4-7-8-9-20(21(5-2)28(32)16-29)24(30)26-15-27-25(31)23-11-10-22(37-23)17-12-18(36-6-3)14-19(13-17)38(33,34)35/h12-14,16,20-23,32H,4-11,15H2,1-3H3,(H,26,30)(H,27,31)(H2,33,34,35)
• InChIKey: BZBSXKWKRVCNGR-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 174.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid (CID 146176553) is [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid.

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

The canonical SMILES for [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid is CCCCCC(C(=O)NCNC(=O)C1CCC(c2cc(OCC)cc(P(=O)(O)O)c2)O1)C(CC)N(O)C=O.

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

The InChIKey is BZBSXKWKRVCNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N3O9P/c1-4-7-8-9-20(21(5-2)28(32)16-29)24(30)26-15-27-25(31)23-11-10-22(37-23)17-12-18(36-6-3)14-19(13-17)38(33,34)35/h12-14,16,20-23,32H,4-11,15H2,1-3H3,(H,26,30)(H,27,31)(H2,33,34,35).

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

[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid has a molecular weight of 557.58 g/mol, XLogP of 2.12, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]oxolan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 146176553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).