[3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

C36H47N4O10P — CID 137361430

About [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

[3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 137361430) has the molecular formula C36H47N4O10P and a molecular weight of 726.76 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
• PubChem CID: 137361430
• Molecular Formula: C36H47N4O10P
• Molecular Weight: 726.76 g/mol
• Exact Mass: 726.30
• IUPAC Name: [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1
• InChI: InChI=1S/C36H47N4O10P/c1-4-7-8-14-30(31(5-2)40(24-41)50-36(44)25-12-11-13-27(19-25)39-17-9-10-18-39)34(42)37-23-38-35(43)33-16-15-32(49-33)26-20-28(48-6-3)22-29(21-26)51(45,46)47/h11-13,15-16,19-22,24,30-31H,4-10,14,17-18,23H2,1-3H3,(H,37,42)(H,38,43)(H2,45,46,47)
• InChIKey: NFKAORRLFYYADB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 187.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The IUPAC name of [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 137361430) is [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

What is the SMILES notation for [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The canonical SMILES for [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.

What is the InChIKey of [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The InChIKey is NFKAORRLFYYADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N4O10P/c1-4-7-8-14-30(31(5-2)40(24-41)50-36(44)25-12-11-13-27(19-25)39-17-9-10-18-39)34(42)37-23-38-35(43)33-16-15-32(49-33)26-20-28(48-6-3)22-29(21-26)51(45,46)47/h11-13,15-16,19-22,24,30-31H,4-10,14,17-18,23H2,1-3H3,(H,37,42)(H,38,43)(H2,45,46,47).

What are the key properties of [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

[3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 726.76 g/mol, XLogP of 4.76, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 137361430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).