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

C28H41N7O3 — CID 90931018

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

tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate (PubChem CID 90931018) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
• PubChem CID: 90931018
• Molecular Formula: C28H41N7O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.33
• IUPAC Name: tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(CCCCCc2cn(CCNC(=O)c3ccc(C(C)(C)C)cc3)nn2)nc1N
• InChI: InChI=1S/C28H41N7O3/c1-27(2,3)21-14-12-20(13-15-21)24(36)30-16-17-34-18-23(32-33-34)11-9-7-8-10-22-19-35(25(29)31-22)26(37)38-28(4,5)6/h12-15,18-19H,7-11,16-17H2,1-6H3,(H2,29,31)(H,30,36)
• InChIKey: KGVWILJQXBUXKP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate (CID 90931018) is tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCCCCc2cn(CCNC(=O)c3ccc(C(C)(C)C)cc3)nn2)nc1N.

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

The InChIKey is KGVWILJQXBUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-27(2,3)21-14-12-20(13-15-21)24(36)30-16-17-34-18-23(32-33-34)11-9-7-8-10-22-19-35(25(29)31-22)26(37)38-28(4,5)6/h12-15,18-19H,7-11,16-17H2,1-6H3,(H2,29,31)(H,30,36).

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

tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate has a molecular weight of 523.68 g/mol, XLogP of 4.52, 10 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-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is sourced from PubChem (CID 90931018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).