tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate

C26H31N3O8 — CID 123892093

IUPACtert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4O)c3)cc2)o1
InChIInChI=1S/C26H31N3O8/c1-26(2,3)37-25(34)27-12-19-28-29-24(36-19)15-9-7-14(8-10-15)16-5-4-6-17(11-16)23-22(33)21(32)20(31)18(13-30)35-23/h4-11,18,20-23,30-33H,12-13H2,1-3H3,(H,27,34)
InChIKeySPQJIMHCSWFTIG-UHFFFAOYSA-N
MW513.55 g/mol
LogP1.94
Rot. Bonds6

About tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate (PubChem CID 123892093) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
PubChem CID123892093
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Nametert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4O)c3)cc2)o1
InChIInChI=1S/C26H31N3O8/c1-26(2,3)37-25(34)27-12-19-28-29-24(36-19)15-9-7-14(8-10-15)16-5-4-6-17(11-16)23-22(33)21(32)20(31)18(13-30)35-23/h4-11,18,20-23,30-33H,12-13H2,1-3H3,(H,27,34)
InChIKeySPQJIMHCSWFTIG-UHFFFAOYSA-N
XLogP1.94
TPSA167.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate (CID 123892093) is tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4O)c3)cc2)o1.
What is the InChIKey of tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The InChIKey is SPQJIMHCSWFTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-26(2,3)37-25(34)27-12-19-28-29-24(36-19)15-9-7-14(8-10-15)16-5-4-6-17(11-16)23-22(33)21(32)20(31)18(13-30)35-23/h4-11,18,20-23,30-33H,12-13H2,1-3H3,(H,27,34).
What are the key properties of tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate has a molecular weight of 513.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 123892093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).