tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C48H68N8O8 — CID 91284191

IUPACtert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCN(Cc1ccccn1)C(=O)c1noc(C(CCCC2CCCCC2)CC(=O)O)n1.CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H38N4O4.C22H30N4O4/c1-26(2,3)33-22(31)17-20(14-10-13-19-11-6-5-7-12-19)24-28-23(29-34-24)25(32)30(4)18-21-15-8-9-16-27-21;1-26(15-18-12-5-6-13-23-18)22(29)20-24-21(30-25-20)17(14-19(27)28)11-7-10-16-8-3-2-4-9-16/h8-9,15-16,19-20H,5-7,10-14,17-18H2,1-4H3;5-6,12-13,16-17H,2-4,7-11,14-15H2,1H3,(H,27,28)/t20-;/m1./s1
InChIKeyHSUGBRXVCUPTOT-VEIFNGETSA-N
MW885.12 g/mol
LogP9.35
Rot. Bonds20

About tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 91284191) has the molecular formula C48H68N8O8 and a molecular weight of 885.12 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID91284191
Molecular FormulaC48H68N8O8
Molecular Weight885.12 g/mol
Exact Mass884.52
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCN(Cc1ccccn1)C(=O)c1noc(C(CCCC2CCCCC2)CC(=O)O)n1.CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H38N4O4.C22H30N4O4/c1-26(2,3)33-22(31)17-20(14-10-13-19-11-6-5-7-12-19)24-28-23(29-34-24)25(32)30(4)18-21-15-8-9-16-27-21;1-26(15-18-12-5-6-13-23-18)22(29)20-24-21(30-25-20)17(14-19(27)28)11-7-10-16-8-3-2-4-9-16/h8-9,15-16,19-20H,5-7,10-14,17-18H2,1-4H3;5-6,12-13,16-17H,2-4,7-11,14-15H2,1H3,(H,27,28)/t20-;/m1./s1
InChIKeyHSUGBRXVCUPTOT-VEIFNGETSA-N
XLogP9.35
TPSA207.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.12
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 91284191) is tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CN(Cc1ccccn1)C(=O)c1noc(C(CCCC2CCCCC2)CC(=O)O)n1.CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is HSUGBRXVCUPTOT-VEIFNGETSA-N. The full InChI is InChI=1S/C26H38N4O4.C22H30N4O4/c1-26(2,3)33-22(31)17-20(14-10-13-19-11-6-5-7-12-19)24-28-23(29-34-24)25(32)30(4)18-21-15-8-9-16-27-21;1-26(15-18-12-5-6-13-23-18)22(29)20-24-21(30-25-20)17(14-19(27)28)11-7-10-16-8-3-2-4-9-16/h8-9,15-16,19-20H,5-7,10-14,17-18H2,1-4H3;5-6,12-13,16-17H,2-4,7-11,14-15H2,1H3,(H,27,28)/t20-;/m1./s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 885.12 g/mol, XLogP of 9.35, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 91284191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).