(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate

C27H45N9O12 — CID 176817145

About (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate (PubChem CID 176817145) has the molecular formula C27H45N9O12 and a molecular weight of 687.71 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate
• PubChem CID: 176817145
• Molecular Formula: C27H45N9O12
• Molecular Weight: 687.71 g/mol
• Exact Mass: 687.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CCC(=O)ON1C(=O)CCC1=O)CCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C27H45N9O12/c28-33-31-7-12-43-16-18-45-14-10-35(9-6-30-23(37)1-4-27(41)48-36-25(39)2-3-26(36)40)24(38)5-11-42-15-19-46-21-22-47-20-17-44-13-8-32-34-29/h1-22H2,(H,30,37)
• InChIKey: WJJHHLBUQIRKBN-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 265.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate (CID 176817145) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate is [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CCC(=O)ON1C(=O)CCC1=O)CCOCCOCCN=[N+]=[N-].

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate?

The InChIKey is WJJHHLBUQIRKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N9O12/c28-33-31-7-12-43-16-18-45-14-10-35(9-6-30-23(37)1-4-27(41)48-36-25(39)2-3-26(36)40)24(38)5-11-42-15-19-46-21-22-47-20-17-44-13-8-32-34-29/h1-22H2,(H,30,37).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate has a molecular weight of 687.71 g/mol, XLogP of 0.43, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 176817145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).