tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate

C39H51F3N8O6 — CID 54674273

About tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate

tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate (PubChem CID 54674273) has the molecular formula C39H51F3N8O6 and a molecular weight of 784.88 g/mol. Its IUPAC name is tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate
• PubChem CID: 54674273
• Molecular Formula: C39H51F3N8O6
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.39
• IUPAC Name: tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCOc2cccc(c2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(C(=O)NCC3(CN4CCCC4)CC3)c(c2)OCCC1
• InChI: InChI=1S/C39H51F3N8O6/c1-37(2,3)56-36(52)50-17-7-19-53-29-10-6-9-27(21-29)23-43-33-46-34(48-35(47-33)55-26-39(40,41)42)45-28-11-12-30(31(22-28)54-20-8-18-50)32(51)44-24-38(13-14-38)25-49-15-4-5-16-49/h6,9-12,21-22H,4-5,7-8,13-20,23-26H2,1-3H3,(H,44,51)(H2,43,45,46,47,48)
• InChIKey: YCOWZZJYANSGSH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 152.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate?

The IUPAC name of tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate (CID 54674273) is tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate.

What is the SMILES notation for tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate?

The canonical SMILES for tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate is CC(C)(C)OC(=O)N1CCCOc2cccc(c2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(C(=O)NCC3(CN4CCCC4)CC3)c(c2)OCCC1.

What is the InChIKey of tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate?

The InChIKey is YCOWZZJYANSGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F3N8O6/c1-37(2,3)56-36(52)50-17-7-19-53-29-10-6-9-27(21-29)23-43-33-46-34(48-35(47-33)55-26-39(40,41)42)45-28-11-12-30(31(22-28)54-20-8-18-50)32(51)44-24-38(13-14-38)25-49-15-4-5-16-49/h6,9-12,21-22H,4-5,7-8,13-20,23-26H2,1-3H3,(H,44,51)(H2,43,45,46,47,48).

What are the key properties of tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate?

tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate has a molecular weight of 784.88 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate is sourced from PubChem (CID 54674273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).