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

C42H70N8O8S — CID 160634126

IUPACtert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.Cn1cnc(S(=O)(=O)NCc2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C23H37N5O5S.C19H33N3O3/c1-23(2,3)32-21(29)13-18(12-8-11-17-9-6-5-7-10-17)22-26-19(27-33-22)14-25-34(30,31)20-15-28(4)16-24-20;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/h15-18,25H,5-14H2,1-4H3;14-15H,4-13,20H2,1-3H3/t18-;15-/m11/s1
InChIKeyRIHTVJBEJKMXOM-GNPGSHRGSA-N
MW847.14 g/mol
LogP7.94
Rot. Bonds19

About tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 160634126) has the molecular formula C42H70N8O8S and a molecular weight of 847.14 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-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID160634126
Molecular FormulaC42H70N8O8S
Molecular Weight847.14 g/mol
Exact Mass846.50
IUPAC Nametert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.Cn1cnc(S(=O)(=O)NCc2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C23H37N5O5S.C19H33N3O3/c1-23(2,3)32-21(29)13-18(12-8-11-17-9-6-5-7-10-17)22-26-19(27-33-22)14-25-34(30,31)20-15-28(4)16-24-20;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/h15-18,25H,5-14H2,1-4H3;14-15H,4-13,20H2,1-3H3/t18-;15-/m11/s1
InChIKeyRIHTVJBEJKMXOM-GNPGSHRGSA-N
XLogP7.94
TPSA220.45 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Related Compounds

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
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
(3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;(3R)-6-cyclohexyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 162199549
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69430437
tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 161092930
tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21305089
1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 172931268
CID 163768105
CID 163768105
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 142148139
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 158200865
[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
CID 163575482

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-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 160634126) is tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.Cn1cnc(S(=O)(=O)NCc2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)c1.
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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is RIHTVJBEJKMXOM-GNPGSHRGSA-N. The full InChI is InChI=1S/C23H37N5O5S.C19H33N3O3/c1-23(2,3)32-21(29)13-18(12-8-11-17-9-6-5-7-10-17)22-26-19(27-33-22)14-25-34(30,31)20-15-28(4)16-24-20;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/h15-18,25H,5-14H2,1-4H3;14-15H,4-13,20H2,1-3H3/t18-;15-/m11/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-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 847.14 g/mol, XLogP of 7.94, 19 rotatable bonds, 2 hydrogen bond donors, and 15 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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 160634126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).