(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate

C48H66N6O8 — CID 159682966

IUPAC(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1.O=C(O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1
InChIInChI=1S/C26H37N3O4.C22H29N3O4/c1-26(2,3)32-22(30)17-21(16-10-15-19-11-6-4-7-12-19)25-28-23(29-33-25)24(31)27-18-20-13-8-5-9-14-20;26-19(27)14-18(13-7-12-16-8-3-1-4-9-16)22-24-20(25-29-22)21(28)23-15-17-10-5-2-6-11-17/h5,8-9,13-14,19,21H,4,6-7,10-12,15-18H2,1-3H3,(H,27,31);2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H,23,28)(H,26,27)/t21-;18-/m11/s1
InChIKeyMVKWDOYGBRMLJK-RSGWTJEYSA-N
MW855.09 g/mol
LogP9.87
Rot. Bonds20

About (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate

(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (PubChem CID 159682966) has the molecular formula C48H66N6O8 and a molecular weight of 855.09 g/mol. Its IUPAC name is (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.

Molecular Properties

Compound Name(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
PubChem CID159682966
Molecular FormulaC48H66N6O8
Molecular Weight855.09 g/mol
Exact Mass854.49
IUPAC Name(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1.O=C(O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1
InChIInChI=1S/C26H37N3O4.C22H29N3O4/c1-26(2,3)32-22(30)17-21(16-10-15-19-11-6-4-7-12-19)25-28-23(29-33-25)24(31)27-18-20-13-8-5-9-14-20;26-19(27)14-18(13-7-12-16-8-3-1-4-9-16)22-24-20(25-29-22)21(28)23-15-17-10-5-2-6-11-17/h5,8-9,13-14,19,21H,4,6-7,10-12,15-18H2,1-3H3,(H,27,31);2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H,23,28)(H,26,27)/t21-;18-/m11/s1
InChIKeyMVKWDOYGBRMLJK-RSGWTJEYSA-N
XLogP9.87
TPSA199.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate with MolForge

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Related Compounds

(3R)-3-(3-amino-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoic acid;tert-butyl (3R)-6-cyclohexyl-3-[3-(hydrazinecarbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 159728958
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
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 (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
1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
CID 59074806
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 135712679
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 142148139
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 91291110
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 91320432
tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
CID 158124449
tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate
CID 23526959

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The IUPAC name of (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (CID 159682966) is (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.
What is the SMILES notation for (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The canonical SMILES for (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1.O=C(O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1.
What is the InChIKey of (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The InChIKey is MVKWDOYGBRMLJK-RSGWTJEYSA-N. The full InChI is InChI=1S/C26H37N3O4.C22H29N3O4/c1-26(2,3)32-22(30)17-21(16-10-15-19-11-6-4-7-12-19)25-28-23(29-33-25)24(31)27-18-20-13-8-5-9-14-20;26-19(27)14-18(13-7-12-16-8-3-1-4-9-16)22-24-20(25-29-22)21(28)23-15-17-10-5-2-6-11-17/h5,8-9,13-14,19,21H,4,6-7,10-12,15-18H2,1-3H3,(H,27,31);2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H,23,28)(H,26,27)/t21-;18-/m11/s1.
What are the key properties of (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate has a molecular weight of 855.09 g/mol, XLogP of 9.87, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is sourced from PubChem (CID 159682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).