tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate

C28H51N9O9 — CID 175464018

About tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate

tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate (PubChem CID 175464018) has the molecular formula C28H51N9O9 and a molecular weight of 657.77 g/mol. Its IUPAC name is tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
• PubChem CID: 175464018
• Molecular Formula: C28H51N9O9
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.38
• IUPAC Name: tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
• SMILES: CC(C)(C)OC(=O)C(CCCCNC(=O)CCOCCOCCN=[N+]=[N-])NC(=O)CCCNC(=O)CCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C28H51N9O9/c1-28(2,3)46-27(41)23(7-4-5-11-31-24(38)9-15-42-19-21-44-17-13-33-36-29)35-26(40)8-6-12-32-25(39)10-16-43-20-22-45-18-14-34-37-30/h23H,4-22H2,1-3H3,(H,31,38)(H,32,39)(H,35,40)
• InChIKey: UJDDIODDRFITCP-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 248.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate?

The IUPAC name of tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate (CID 175464018) is tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate.

What is the SMILES notation for tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate?

The canonical SMILES for tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate is CC(C)(C)OC(=O)C(CCCCNC(=O)CCOCCOCCN=[N+]=[N-])NC(=O)CCCNC(=O)CCOCCOCCN=[N+]=[N-].

What is the InChIKey of tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate?

The InChIKey is UJDDIODDRFITCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N9O9/c1-28(2,3)46-27(41)23(7-4-5-11-31-24(38)9-15-42-19-21-44-17-13-33-36-29)35-26(40)8-6-12-32-25(39)10-16-43-20-22-45-18-14-34-37-30/h23H,4-22H2,1-3H3,(H,31,38)(H,32,39)(H,35,40).

What are the key properties of tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate?

tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate has a molecular weight of 657.77 g/mol, XLogP of 2.46, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate is sourced from PubChem (CID 175464018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).