tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate

C35H43F3N8O6 — CID 51352442

About tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate (PubChem CID 51352442) has the molecular formula C35H43F3N8O6 and a molecular weight of 728.77 g/mol. Its IUPAC name is tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 51352442
• Molecular Formula: C35H43F3N8O6
• Molecular Weight: 728.77 g/mol
• Exact Mass: 728.33
• IUPAC Name: tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2CNC(=O)c3ccc(cc3)Nc3nc(nc(OCC(F)(F)F)n3)NCc3ccc(cc3)OC/C=C/CO2)CC1
• InChI: InChI=1S/C35H43F3N8O6/c1-34(2,3)52-33(48)46-16-14-45(15-17-46)22-28-21-39-29(47)25-8-10-26(11-9-25)41-31-42-30(43-32(44-31)51-23-35(36,37)38)40-20-24-6-12-27(13-7-24)49-18-4-5-19-50-28/h4-13,28H,14-23H2,1-3H3,(H,39,47)(H2,40,41,42,43,44)/b5-4+
• InChIKey: CFFRRAKWIGTIQS-SNAWJCMRSA-N
• XLogP: 4.78
• TPSA: 152.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.77
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate (CID 51352442) is tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CNC(=O)c3ccc(cc3)Nc3nc(nc(OCC(F)(F)F)n3)NCc3ccc(cc3)OC/C=C/CO2)CC1.

What is the InChIKey of tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate?

The InChIKey is CFFRRAKWIGTIQS-SNAWJCMRSA-N. The full InChI is InChI=1S/C35H43F3N8O6/c1-34(2,3)52-33(48)46-16-14-45(15-17-46)22-28-21-39-29(47)25-8-10-26(11-9-25)41-31-42-30(43-32(44-31)51-23-35(36,37)38)40-20-24-6-12-27(13-7-24)49-18-4-5-19-50-28/h4-13,28H,14-23H2,1-3H3,(H,39,47)(H2,40,41,42,43,44)/b5-4+.

What are the key properties of tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate has a molecular weight of 728.77 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(16E)-23-oxo-5-(2,2,2-trifluoroethoxy)-14,19-dioxa-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),16,24,27-decaen-20-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 51352442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).