4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid

C32H49N9O11 — CID 176817160

About 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 176817160) has the molecular formula C32H49N9O11 and a molecular weight of 735.80 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid
• PubChem CID: 176817160
• Molecular Formula: C32H49N9O11
• Molecular Weight: 735.80 g/mol
• Exact Mass: 735.36
• IUPAC Name: 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid
• SMILES: Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CCC(=O)O)CCOCCOCCN=[N+]=[N-])cc2)nn1
• InChI: InChI=1S/C32H49N9O11/c1-26-36-38-32(39-37-26)27-2-4-28(5-3-27)52-25-24-51-23-22-50-21-20-49-19-16-46-13-8-30(43)41(11-9-34-29(42)6-7-31(44)45)12-15-48-18-17-47-14-10-35-40-33/h2-5H,6-25H2,1H3,(H,34,42)(H,44,45)
• InChIKey: MNGHGMVYEJZQRV-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 251.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.80
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid (CID 176817160) is 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid is Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CCC(=O)O)CCOCCOCCN=[N+]=[N-])cc2)nn1.

What is the InChIKey of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid?

The InChIKey is MNGHGMVYEJZQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N9O11/c1-26-36-38-32(39-37-26)27-2-4-28(5-3-27)52-25-24-51-23-22-50-21-20-49-19-16-46-13-8-30(43)41(11-9-34-29(42)6-7-31(44)45)12-15-48-18-17-47-14-10-35-40-33/h2-5H,6-25H2,1H3,(H,34,42)(H,44,45).

What are the key properties of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 735.80 g/mol, XLogP of 1.23, 32 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 176817160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).