2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

C27H44N4O11 — CID 171654167

About 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 171654167) has the molecular formula C27H44N4O11 and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 171654167
• Molecular Formula: C27H44N4O11
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.30
• IUPAC Name: 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1
• InChI: InChI=1S/C27H44N4O11/c32-23(29-18-24(33)30-19-25(34)31-20-27(36)37)8-10-38-12-14-40-16-17-41-15-13-39-11-9-28-26(35)21-42-22-6-4-2-1-3-5-7-22/h22H,1-4,6,8-21H2,(H,28,35)(H,29,32)(H,30,33)(H,31,34)(H,36,37)
• InChIKey: OVYACBBHNAUIOP-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 199.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (CID 171654167) is 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1.

What is the InChIKey of 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is OVYACBBHNAUIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O11/c32-23(29-18-24(33)30-19-25(34)31-20-27(36)37)8-10-38-12-14-40-16-17-41-15-13-39-11-9-28-26(35)21-42-22-6-4-2-1-3-5-7-22/h22H,1-4,6,8-21H2,(H,28,35)(H,29,32)(H,30,33)(H,31,34)(H,36,37).

What are the key properties of 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 600.67 g/mol, XLogP of -1.65, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 171654167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).