tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

C41H72N6O8S — CID 157398678

IUPACtert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.CC(C)S(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H39N3O5S.C19H33N3O3/c1-16(2)31(27,28)23-15-19-24-21(30-25-19)18(14-20(26)29-22(3,4)5)13-9-12-17-10-7-6-8-11-17;1-19(2,3)24-17(23)12-15(18-21-16(13-20)22-25-18)11-7-10-14-8-5-4-6-9-14/h16-18,23H,6-15H2,1-5H3;14-15H,4-13,20H2,1-3H3/t;15-/m.1/s1
InChIKeyBMWRHBCKEVJCFD-DYYGGQLPSA-N
MW809.13 g/mol
LogP8.56
Rot. Bonds19

About tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 157398678) has the molecular formula C41H72N6O8S and a molecular weight of 809.13 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID157398678
Molecular FormulaC41H72N6O8S
Molecular Weight809.13 g/mol
Exact Mass808.51
IUPAC Nametert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.CC(C)S(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H39N3O5S.C19H33N3O3/c1-16(2)31(27,28)23-15-19-24-21(30-25-19)18(14-20(26)29-22(3,4)5)13-9-12-17-10-7-6-8-11-17;1-19(2,3)24-17(23)12-15(18-21-16(13-20)22-25-18)11-7-10-14-8-5-4-6-9-14/h16-18,23H,6-15H2,1-5H3;14-15H,4-13,20H2,1-3H3/t;15-/m.1/s1
InChIKeyBMWRHBCKEVJCFD-DYYGGQLPSA-N
XLogP8.56
TPSA202.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 157398678) is tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.CC(C)S(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is BMWRHBCKEVJCFD-DYYGGQLPSA-N. The full InChI is InChI=1S/C22H39N3O5S.C19H33N3O3/c1-16(2)31(27,28)23-15-19-24-21(30-25-19)18(14-20(26)29-22(3,4)5)13-9-12-17-10-7-6-8-11-17;1-19(2,3)24-17(23)12-15(18-21-16(13-20)22-25-18)11-7-10-14-8-5-4-6-9-14/h16-18,23H,6-15H2,1-5H3;14-15H,4-13,20H2,1-3H3/t;15-/m.1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 809.13 g/mol, XLogP of 8.56, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 157398678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).