tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate

C26H27F2N3O4S — CID 118442351

IUPACtert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C26H27F2N3O4S/c1-26(2,3)35-25(32)15-36-14-16-9-23-30-22-12-19(20(28)13-29-22)18-6-5-17(27)11-21(18)33-7-4-8-34-24(10-16)31-23/h5-6,9-13H,4,7-8,14-15H2,1-3H3,(H,29,30,31)
InChIKeyUXAFPUDQRNJXLI-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate

tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate (PubChem CID 118442351) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate
PubChem CID118442351
Molecular FormulaC26H27F2N3O4S
Molecular Weight515.58 g/mol
Exact Mass515.17
IUPAC Nametert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C26H27F2N3O4S/c1-26(2,3)35-25(32)15-36-14-16-9-23-30-22-12-19(20(28)13-29-22)18-6-5-17(27)11-21(18)33-7-4-8-34-24(10-16)31-23/h5-6,9-13H,4,7-8,14-15H2,1-3H3,(H,29,30,31)
InChIKeyUXAFPUDQRNJXLI-UHFFFAOYSA-N
XLogP5.90
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate (CID 118442351) is tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate?
The InChIKey is UXAFPUDQRNJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c1-26(2,3)35-25(32)15-36-14-16-9-23-30-22-12-19(20(28)13-29-22)18-6-5-17(27)11-21(18)33-7-4-8-34-24(10-16)31-23/h5-6,9-13H,4,7-8,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate?
tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate has a molecular weight of 515.58 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate is sourced from PubChem (CID 118442351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).