tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C27H30F2N4O5S — CID 175882306

IUPACtert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C27H30F2N4O5S/c1-27(2,3)38-26(34)33-39(4,35)16-17-11-19-14-20(12-17)36-9-5-6-10-37-23-13-18(28)7-8-21(23)24-22(29)15-30-25(31-19)32-24/h7-8,11-15H,5-6,9-10,16H2,1-4H3,(H,30,31,32)
InChIKeyHTFNIEKRAIBKNO-UHFFFAOYSA-N
MW560.62 g/mol
LogP6.25
Rot. Bonds2

About tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 175882306) has the molecular formula C27H30F2N4O5S and a molecular weight of 560.62 g/mol. Its IUPAC name is tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID175882306
Molecular FormulaC27H30F2N4O5S
Molecular Weight560.62 g/mol
Exact Mass560.19
IUPAC Nametert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C27H30F2N4O5S/c1-27(2,3)38-26(34)33-39(4,35)16-17-11-19-14-20(12-17)36-9-5-6-10-37-23-13-18(28)7-8-21(23)24-22(29)15-30-25(31-19)32-24/h7-8,11-15H,5-6,9-10,16H2,1-4H3,(H,30,31,32)
InChIKeyHTFNIEKRAIBKNO-UHFFFAOYSA-N
XLogP6.25
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-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-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 175882306) is tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2.
What is the InChIKey of tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is HTFNIEKRAIBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O5S/c1-27(2,3)38-26(34)33-39(4,35)16-17-11-19-14-20(12-17)36-9-5-6-10-37-23-13-18(28)7-8-21(23)24-22(29)15-30-25(31-19)32-24/h7-8,11-15H,5-6,9-10,16H2,1-4H3,(H,30,31,32).
What are the key properties of tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 560.62 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 175882306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).