tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate

C34H59N7O3 — CID 90942286

About tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate

tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate (PubChem CID 90942286) has the molecular formula C34H59N7O3 and a molecular weight of 613.89 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
• PubChem CID: 90942286
• Molecular Formula: C34H59N7O3
• Molecular Weight: 613.89 g/mol
• Exact Mass: 613.47
• IUPAC Name: tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
• SMILES: CCCCCCCCC=CCCCCCCC(=O)NCCn1cc(CCCCCc2cn(C(=O)OC(C)(C)C)c(N)n2)nn1
• InChI: InChI=1S/C34H59N7O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(42)36-25-26-40-27-30(38-39-40)23-20-18-19-22-29-28-41(32(35)37-29)33(43)44-34(2,3)4/h12-13,27-28H,5-11,14-26H2,1-4H3,(H2,35,37)(H,36,42)
• InChIKey: KCCJLMPZZQMRMJ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate (CID 90942286) is tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is CCCCCCCCC=CCCCCCCC(=O)NCCn1cc(CCCCCc2cn(C(=O)OC(C)(C)C)c(N)n2)nn1.

What is the InChIKey of tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?

The InChIKey is KCCJLMPZZQMRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N7O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(42)36-25-26-40-27-30(38-39-40)23-20-18-19-22-29-28-41(32(35)37-29)33(43)44-34(2,3)4/h12-13,27-28H,5-11,14-26H2,1-4H3,(H2,35,37)(H,36,42).

What are the key properties of tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?

tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate has a molecular weight of 613.89 g/mol, XLogP of 7.56, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is sourced from PubChem (CID 90942286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).