3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C40H55N5O16 — CID 166835651

About 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]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-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 166835651) has the molecular formula C40H55N5O16 and a molecular weight of 861.90 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]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-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 166835651
• Molecular Formula: C40H55N5O16
• Molecular Weight: 861.90 g/mol
• Exact Mass: 861.36
• IUPAC Name: 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: Nc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)c2cc3ccc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc3oc2=O)ccc1N=O
• InChI: InChI=1S/C40H55N5O16/c41-33-26-30(4-6-34(33)45-52)38(49)43-8-1-11-53-15-19-57-20-16-54-12-2-9-44-39(50)32-25-29-3-5-31(27-35(29)61-40(32)51)60-28-36(46)42-10-14-56-18-22-59-24-23-58-21-17-55-13-7-37(47)48/h3-6,25-27H,1-2,7-24,28,41H2,(H,42,46)(H,43,49)(H,44,50)(H,47,48)
• InChIKey: UUNARFVIPPCPOJ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 284.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.90
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(3-amino-4-nitrosobenzoyl)amino]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-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 166835651) is 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]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-[(3-amino-4-nitrosobenzoyl)amino]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-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is Nc1cc(C(=O)NCCCOCCOCCOCCCNC(=O)c2cc3ccc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc3oc2=O)ccc1N=O.

What is the InChIKey of 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is UUNARFVIPPCPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O16/c41-33-26-30(4-6-34(33)45-52)38(49)43-8-1-11-53-15-19-57-20-16-54-12-2-9-44-39(50)32-25-29-3-5-31(27-35(29)61-40(32)51)60-28-36(46)42-10-14-56-18-22-59-24-23-58-21-17-55-13-7-37(47)48/h3-6,25-27H,1-2,7-24,28,41H2,(H,42,46)(H,43,49)(H,44,50)(H,47,48).

What are the key properties of 3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-[(3-amino-4-nitrosobenzoyl)amino]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-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 861.90 g/mol, XLogP of 1.80, 35 rotatable bonds, 5 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-[(3-amino-4-nitrosobenzoyl)amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166835651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).