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

C22H41N9O8 — CID 155257760

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

tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate (PubChem CID 155257760) has the molecular formula C22H41N9O8 and a molecular weight of 559.63 g/mol. Its IUPAC name is tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate
• PubChem CID: 155257760
• Molecular Formula: C22H41N9O8
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.31
• IUPAC Name: tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)NCCOCCOCCN=[N+]=[N-])CC(=O)NCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C22H41N9O8/c1-22(2,3)39-21(34)29-18(16-19(32)25-4-8-35-12-14-37-10-6-27-30-23)17-20(33)26-5-9-36-13-15-38-11-7-28-31-24/h18H,4-17H2,1-3H3,(H,25,32)(H,26,33)(H,29,34)
• InChIKey: NDWGMBHZBOTYJH-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 230.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
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-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate (CID 155257760) is tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate.

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

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

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

The InChIKey is NDWGMBHZBOTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N9O8/c1-22(2,3)39-21(34)29-18(16-19(32)25-4-8-35-12-14-37-10-6-27-30-23)17-20(33)26-5-9-36-13-15-38-11-7-28-31-24/h18H,4-17H2,1-3H3,(H,25,32)(H,26,33)(H,29,34).

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

tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate has a molecular weight of 559.63 g/mol, XLogP of 1.58, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 155257760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).