6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C21H36N4O4 — CID 21094526

IUPAC6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCNC(=O)NCc1noc(C(CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C21H36N4O4/c1-20(2,3)21(10-6-5-7-11-21)12-8-9-15(13-17(26)27)18-24-16(25-29-18)14-23-19(28)22-4/h15H,5-14H2,1-4H3,(H,26,27)(H2,22,23,28)
InChIKeyWBMUFWNKOROCBI-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.22
Rot. Bonds9

About 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 21094526) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID21094526
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCNC(=O)NCc1noc(C(CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C21H36N4O4/c1-20(2,3)21(10-6-5-7-11-21)12-8-9-15(13-17(26)27)18-24-16(25-29-18)14-23-19(28)22-4/h15H,5-14H2,1-4H3,(H,26,27)(H2,22,23,28)
InChIKeyWBMUFWNKOROCBI-UHFFFAOYSA-N
XLogP4.22
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 21094526) is 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CNC(=O)NCc1noc(C(CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1.
What is the InChIKey of 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is WBMUFWNKOROCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-20(2,3)21(10-6-5-7-11-21)12-8-9-15(13-17(26)27)18-24-16(25-29-18)14-23-19(28)22-4/h15H,5-14H2,1-4H3,(H,26,27)(H2,22,23,28).
What are the key properties of 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylcyclohexyl)-3-[3-[(methylcarbamoylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 21094526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).