tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate

C23H42N8O8 — CID 165055007

About tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate

tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate (PubChem CID 165055007) has the molecular formula C23H42N8O8 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate
• PubChem CID: 165055007
• Molecular Formula: C23H42N8O8
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.31
• IUPAC Name: tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)CCCOCCOCCN=[N+]=[N-])CC(=O)NCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C23H42N8O8/c1-23(2,3)39-22(34)29-19(17-20(32)5-4-9-35-13-14-37-11-7-27-30-24)18-21(33)26-6-10-36-15-16-38-12-8-28-31-25/h19H,4-18H2,1-3H3,(H,26,33)(H,29,34)
• InChIKey: ODHKRJUFMGNHHG-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 218.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate (CID 165055007) is tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)CCCOCCOCCN=[N+]=[N-])CC(=O)NCCOCCOCCN=[N+]=[N-].

What is the InChIKey of tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate?

The InChIKey is ODHKRJUFMGNHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N8O8/c1-23(2,3)39-22(34)29-19(17-20(32)5-4-9-35-13-14-37-11-7-27-30-24)18-21(33)26-6-10-36-15-16-38-12-8-28-31-25/h19H,4-18H2,1-3H3,(H,26,33)(H,29,34).

What are the key properties of tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate?

tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 2.81, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate is sourced from PubChem (CID 165055007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).