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

C18H26N4O7 — CID 168986531

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

2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 168986531) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 168986531
• Molecular Formula: C18H26N4O7
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.18
• IUPAC Name: 2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COC1C#CCCCCC1
• InChI: InChI=1S/C18H26N4O7/c23-14(20-9-16(25)22-11-18(27)28)8-19-15(24)10-21-17(26)12-29-13-6-4-2-1-3-5-7-13/h13H,1-4,6,8-12H2,(H,19,24)(H,20,23)(H,21,26)(H,22,25)(H,27,28)
• InChIKey: WDYOLEWMNJPORL-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 168986531) is 2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.

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

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

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

The InChIKey is WDYOLEWMNJPORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7/c23-14(20-9-16(25)22-11-18(27)28)8-19-15(24)10-21-17(26)12-29-13-6-4-2-1-3-5-7-13/h13H,1-4,6,8-12H2,(H,19,24)(H,20,23)(H,21,26)(H,22,25)(H,27,28).

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

2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 410.43 g/mol, XLogP of -2.11, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 168986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).