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

IUPAC2-[[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
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1
InChIInChI=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)
InChIKeyOVYACBBHNAUIOP-UHFFFAOYSA-N
MW600.67 g/mol
LogP-1.65
Rot. Bonds24

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 Name2-[[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 CID171654167
Molecular FormulaC27H44N4O11
Molecular Weight600.67 g/mol
Exact Mass600.30
IUPAC Name2-[[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
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1
InChIInChI=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)
InChIKeyOVYACBBHNAUIOP-UHFFFAOYSA-N
XLogP-1.65
TPSA199.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).