tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate

C34H61N7O6 — CID 24983077

About tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24983077) has the molecular formula C34H61N7O6 and a molecular weight of 663.91 g/mol. Its IUPAC name is tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate
• PubChem CID: 24983077
• Molecular Formula: C34H61N7O6
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.47
• IUPAC Name: tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
• InChI: InChI=1S/C34H61N7O6/c1-33(2,3)46-31(44)36-21-17-13-14-18-28-26-41(38-37-28)27-29(42)35-20-16-12-10-8-7-9-11-15-19-30(43)39-22-24-40(25-23-39)32(45)47-34(4,5)6/h26H,7-25,27H2,1-6H3,(H,35,42)(H,36,44)
• InChIKey: VEAINKGCOOPOTQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	5.22
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 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24983077) is tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1.

What is the InChIKey of tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

The InChIKey is VEAINKGCOOPOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N7O6/c1-33(2,3)46-31(44)36-21-17-13-14-18-28-26-41(38-37-28)27-29(42)35-20-16-12-10-8-7-9-11-15-19-30(43)39-22-24-40(25-23-39)32(45)47-34(4,5)6/h26H,7-25,27H2,1-6H3,(H,35,42)(H,36,44).

What are the key properties of tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 663.91 g/mol, XLogP of 5.22, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[11-[[2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24983077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).