tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C26H28F2N4O5S — CID 146555357

IUPACtert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIInChI=1S/C26H28F2N4O5S/c1-26(2,3)37-25(33)32-38(4,34)15-16-10-18-13-19(11-16)35-8-5-9-36-22-12-17(6-7-20(22)27)23-21(28)14-29-24(30-18)31-23/h6-7,10-14H,5,8-9,15H2,1-4H3,(H,29,30,31)
InChIKeyVFXLEHUKEZSVJQ-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.86
Rot. Bonds2

About tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 146555357) has the molecular formula C26H28F2N4O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID146555357
Molecular FormulaC26H28F2N4O5S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Nametert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIInChI=1S/C26H28F2N4O5S/c1-26(2,3)37-25(33)32-38(4,34)15-16-10-18-13-19(11-16)35-8-5-9-36-22-12-17(6-7-20(22)27)23-21(28)14-29-24(30-18)31-23/h6-7,10-14H,5,8-9,15H2,1-4H3,(H,29,30,31)
InChIKeyVFXLEHUKEZSVJQ-UHFFFAOYSA-N
XLogP5.86
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 146555357) is tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCOc1cc(ccc1F)-c1nc(ncc1F)N2.
What is the InChIKey of tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is VFXLEHUKEZSVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5S/c1-26(2,3)37-25(33)32-38(4,34)15-16-10-18-13-19(11-16)35-8-5-9-36-22-12-17(6-7-20(22)27)23-21(28)14-29-24(30-18)31-23/h6-7,10-14H,5,8-9,15H2,1-4H3,(H,29,30,31).
What are the key properties of tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 546.60 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 146555357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).