dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate

C26H25N5O8 — CID 135209766

About dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate

dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate (PubChem CID 135209766) has the molecular formula C26H25N5O8 and a molecular weight of 535.51 g/mol. Its IUPAC name is dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate
• PubChem CID: 135209766
• Molecular Formula: C26H25N5O8
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.17
• IUPAC Name: dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate
• SMILES: [N-]=[N+]=NCCOCCNC(=O)CN1C(=O)C(C(=O)OCc2ccccc2)=C(C(=O)OCc2ccccc2)C1=O
• InChI: InChI=1S/C26H25N5O8/c27-30-29-12-14-37-13-11-28-20(32)15-31-23(33)21(25(35)38-16-18-7-3-1-4-8-18)22(24(31)34)26(36)39-17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,28,32)
• InChIKey: CXVPRDWGUCEBRD-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 177.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate?

The IUPAC name of dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate (CID 135209766) is dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate.

What is the SMILES notation for dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate?

The canonical SMILES for dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate is [N-]=[N+]=NCCOCCNC(=O)CN1C(=O)C(C(=O)OCc2ccccc2)=C(C(=O)OCc2ccccc2)C1=O.

What is the InChIKey of dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate?

The InChIKey is CXVPRDWGUCEBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O8/c27-30-29-12-14-37-13-11-28-20(32)15-31-23(33)21(25(35)38-16-18-7-3-1-4-8-18)22(24(31)34)26(36)39-17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,28,32).

What are the key properties of dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate?

dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate has a molecular weight of 535.51 g/mol, XLogP of 1.58, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 1-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-2,5-dioxopyrrole-3,4-dicarboxylate is sourced from PubChem (CID 135209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).