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

C34H52N3O10P — CID 137361239

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

[3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 137361239) has the molecular formula C34H52N3O10P and a molecular weight of 693.78 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
• PubChem CID: 137361239
• Molecular Formula: C34H52N3O10P
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.34
• IUPAC Name: [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
• SMILES: CCCCCCCCC(=O)ON(C=O)C(CC)C(CCCCC)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1
• InChI: InChI=1S/C34H52N3O10P/c1-5-9-11-12-13-15-17-32(39)47-37(24-38)29(7-3)28(16-14-10-6-2)33(40)35-23-36-34(41)31-19-18-30(46-31)25-20-26(45-8-4)22-27(21-25)48(42,43)44/h18-22,24,28-29H,5-17,23H2,1-4H3,(H,35,40)(H,36,41)(H2,42,43,44)
• InChIKey: UQAVYKYPXNXPSK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 184.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
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': '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(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The IUPAC name of [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 137361239) is [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

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

The canonical SMILES for [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCCCCCC(=O)ON(C=O)C(CC)C(CCCCC)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1.

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

The InChIKey is UQAVYKYPXNXPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N3O10P/c1-5-9-11-12-13-15-17-32(39)47-37(24-38)29(7-3)28(16-14-10-6-2)33(40)35-23-36-34(41)31-19-18-30(46-31)25-20-26(45-8-4)22-27(21-25)48(42,43)44/h18-22,24,28-29H,5-17,23H2,1-4H3,(H,35,40)(H,36,41)(H2,42,43,44).

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

[3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 693.78 g/mol, XLogP of 5.59, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 137361239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).