tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate

C22H41N11O8 — CID 164822318

About tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate

tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate (PubChem CID 164822318) has the molecular formula C22H41N11O8 and a molecular weight of 587.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate
• PubChem CID: 164822318
• Molecular Formula: C22H41N11O8
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.31
• IUPAC Name: tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate
• SMILES: CC(C)(C)OC(=O)NOCCOCC(=O)NC(COCCCN=[N+]=[N-])(COCCCN=[N+]=[N-])COCCCN=[N+]=[N-]
• InChI: InChI=1S/C22H41N11O8/c1-21(2,3)41-20(35)30-40-14-13-36-15-19(34)29-22(16-37-10-4-7-26-31-23,17-38-11-5-8-27-32-24)18-39-12-6-9-28-33-25/h4-18H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: AYULEZJQSKGGEY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 259.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate (CID 164822318) is tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate is CC(C)(C)OC(=O)NOCCOCC(=O)NC(COCCCN=[N+]=[N-])(COCCCN=[N+]=[N-])COCCCN=[N+]=[N-].

What is the InChIKey of tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate?

The InChIKey is AYULEZJQSKGGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N11O8/c1-21(2,3)41-20(35)30-40-14-13-36-15-19(34)29-22(16-37-10-4-7-26-31-23,17-38-11-5-8-27-32-24)18-39-12-6-9-28-33-25/h4-18H2,1-3H3,(H,29,34)(H,30,35).

What are the key properties of tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate?

tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate has a molecular weight of 587.64 g/mol, XLogP of 3.47, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[1,3-bis(3-azidopropoxy)-2-(3-azidopropoxymethyl)propan-2-yl]amino]-2-oxoethoxy]ethoxy]carbamate is sourced from PubChem (CID 164822318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).