tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate

C27H39N3O8S — CID 135712679

IUPACtert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2noc([C@@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1OC
InChIInChI=1S/C27H39N3O8S/c1-27(2,3)37-23(31)16-19(13-9-12-18-10-7-6-8-11-18)26-28-24(29-38-26)25(32)30-39(33,34)20-14-15-21(35-4)22(17-20)36-5/h14-15,17-19H,6-13,16H2,1-5H3,(H,30,32)/t19-/m0/s1
InChIKeySFCZSRQAXYAXNB-IBGZPJMESA-N
MW565.69 g/mol
LogP4.77
Rot. Bonds12

About tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 135712679) has the molecular formula C27H39N3O8S and a molecular weight of 565.69 g/mol. Its IUPAC name is tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID135712679
Molecular FormulaC27H39N3O8S
Molecular Weight565.69 g/mol
Exact Mass565.25
IUPAC Nametert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2noc([C@@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1OC
InChIInChI=1S/C27H39N3O8S/c1-27(2,3)37-23(31)16-19(13-9-12-18-10-7-6-8-11-18)26-28-24(29-38-26)25(32)30-39(33,34)20-14-15-21(35-4)22(17-20)36-5/h14-15,17-19H,6-13,16H2,1-5H3,(H,30,32)/t19-/m0/s1
InChIKeySFCZSRQAXYAXNB-IBGZPJMESA-N
XLogP4.77
TPSA146.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23526968
(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
[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
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 (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)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazole-3-carboxamide
CID 23526907
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 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21305089
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 135712679) is tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate is COc1ccc(S(=O)(=O)NC(=O)c2noc([C@@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1OC.
What is the InChIKey of tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is SFCZSRQAXYAXNB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H39N3O8S/c1-27(2,3)37-23(31)16-19(13-9-12-18-10-7-6-8-11-18)26-28-24(29-38-26)25(32)30-39(33,34)20-14-15-21(35-4)22(17-20)36-5/h14-15,17-19H,6-13,16H2,1-5H3,(H,30,32)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 565.69 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 135712679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).