(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C24H44N4O3 — CID 69429601

IUPAC(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCN(C)CCN(C)Cc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C24H44N4O3/c1-23(2,3)24(12-8-7-9-13-24)14-10-11-19(17-21(29)30)22-25-20(26-31-22)18-28(6)16-15-27(4)5/h19H,7-18H2,1-6H3,(H,29,30)/t19-/m1/s1
InChIKeyPVQAYFQYZQTVHH-LJQANCHMSA-N
MW436.64 g/mol
LogP4.79
Rot. Bonds12

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

(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69429601) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69429601
Molecular FormulaC24H44N4O3
Molecular Weight436.64 g/mol
Exact Mass436.34
IUPAC Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCN(C)CCN(C)Cc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C24H44N4O3/c1-23(2,3)24(12-8-7-9-13-24)14-10-11-19(17-21(29)30)22-25-20(26-31-22)18-28(6)16-15-27(4)5/h19H,7-18H2,1-6H3,(H,29,30)/t19-/m1/s1
InChIKeyPVQAYFQYZQTVHH-LJQANCHMSA-N
XLogP4.79
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69429601) is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CN(C)CCN(C)Cc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1.
What is the InChIKey of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is PVQAYFQYZQTVHH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-23(2,3)24(12-8-7-9-13-24)14-10-11-19(17-21(29)30)22-25-20(26-31-22)18-28(6)16-15-27(4)5/h19H,7-18H2,1-6H3,(H,29,30)/t19-/m1/s1.
What are the key properties of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 436.64 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69429601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).