tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate

C40H52F3N7O8 — CID 54673320

About tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 54673320) has the molecular formula C40H52F3N7O8 and a molecular weight of 815.89 g/mol. Its IUPAC name is tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 54673320
• Molecular Formula: C40H52F3N7O8
• Molecular Weight: 815.89 g/mol
• Exact Mass: 815.38
• IUPAC Name: tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate
• SMILES: COC(=O)C(NC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C40H52F3N7O8/c1-39(2,3)58-38(53)50-19-11-12-27(24-50)32(34(52)54-4)46-33(51)30-18-15-28-22-31(30)56-21-10-8-6-5-7-9-20-55-29-16-13-26(14-17-29)23-44-35-47-36(45-28)49-37(48-35)57-25-40(41,42)43/h13-18,22,27,32H,5-12,19-21,23-25H2,1-4H3,(H,46,51)(H2,44,45,47,48,49)
• InChIKey: MSXNUCWKJCRJCN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 175.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.89
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate (CID 54673320) is tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate is COC(=O)C(NC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is MSXNUCWKJCRJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N7O8/c1-39(2,3)58-38(53)50-19-11-12-27(24-50)32(34(52)54-4)46-33(51)30-18-15-28-22-31(30)56-21-10-8-6-5-7-9-20-55-29-16-13-26(14-17-29)23-44-35-47-36(45-28)49-37(48-35)57-25-40(41,42)43/h13-18,22,27,32H,5-12,19-21,23-25H2,1-4H3,(H,46,51)(H2,44,45,47,48,49).

What are the key properties of tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate?

tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 815.89 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-methoxy-2-oxo-1-[[6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54673320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).