3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C40H53N5O16 — CID 146447065

About 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 146447065) has the molecular formula C40H53N5O16 and a molecular weight of 859.88 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 146447065
• Molecular Formula: C40H53N5O16
• Molecular Weight: 859.88 g/mol
• Exact Mass: 859.35
• IUPAC Name: 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCOCCOCCNC(=O)COc1ccc2cc(C(=O)NCCCOCCOCCOCCCNC(=O)c3ccc4nonc4c3)c(=O)oc2c1
• InChI: InChI=1S/C40H53N5O16/c46-36(41-10-14-55-18-22-58-24-23-57-21-17-54-13-7-37(47)48)28-59-31-5-3-29-25-32(40(51)60-35(29)27-31)39(50)43-9-2-12-53-16-20-56-19-15-52-11-1-8-42-38(49)30-4-6-33-34(26-30)45-61-44-33/h3-6,25-27H,1-2,7-24,28H2,(H,41,46)(H,42,49)(H,43,50)(H,47,48)
• InChIKey: CEWCIPDDDMLPCM-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 267.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.88
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 146447065) is 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)COc1ccc2cc(C(=O)NCCCOCCOCCOCCCNC(=O)c3ccc4nonc4c3)c(=O)oc2c1.

What is the InChIKey of 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is CEWCIPDDDMLPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O16/c46-36(41-10-14-55-18-22-58-24-23-57-21-17-54-13-7-37(47)48)28-59-31-5-3-29-25-32(40(51)60-35(29)27-31)39(50)43-9-2-12-53-16-20-56-19-15-52-11-1-8-42-38(49)30-4-6-33-34(26-30)45-61-44-33/h3-6,25-27H,1-2,7-24,28H2,(H,41,46)(H,42,49)(H,43,50)(H,47,48).

What are the key properties of 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 859.88 g/mol, XLogP of 1.36, 34 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 146447065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).