3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C37H69N5O17 — CID 175925750

About 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 175925750) has the molecular formula C37H69N5O17 and a molecular weight of 855.98 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 175925750
• Molecular Formula: C37H69N5O17
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.47
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCOCCOCCOCCN(CCOCCOCCOCCC(=O)O)CCOCCOCCOCCn1cc(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)nn1
• InChI: InChI=1S/C37H69N5O17/c1-3-49-16-17-55-24-19-51-12-6-41(7-13-52-20-25-56-23-18-50-10-5-33(45)46)8-14-53-21-26-57-27-22-54-15-9-42-28-31(39-40-42)4-11-58-37-34(38-30(2)44)36(48)35(47)32(29-43)59-37/h28,32,34-37,43,47-48H,3-27,29H2,1-2H3,(H,38,44)(H,45,46)/t32-,34-,35+,36-,37-/m1/s1
• InChIKey: FSYBVRSMLCLMMI-UYBIQSCLSA-N
• XLogP: -2.27
• TPSA: 262.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 175925750) is 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CCOCCOCCOCCN(CCOCCOCCOCCC(=O)O)CCOCCOCCOCCn1cc(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)nn1.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is FSYBVRSMLCLMMI-UYBIQSCLSA-N. The full InChI is InChI=1S/C37H69N5O17/c1-3-49-16-17-55-24-19-51-12-6-41(7-13-52-20-25-56-23-18-50-10-5-33(45)46)8-14-53-21-26-57-27-22-54-15-9-42-28-31(39-40-42)4-11-58-37-34(38-30(2)44)36(48)35(47)32(29-43)59-37/h28,32,34-37,43,47-48H,3-27,29H2,1-2H3,(H,38,44)(H,45,46)/t32-,34-,35+,36-,37-/m1/s1.

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 855.98 g/mol, XLogP of -2.27, 40 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 175925750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).