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

C23H41N3O3 — CID 69431015

IUPAC(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)CNCc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C23H41N3O3/c1-17(2)15-24-16-19-25-21(29-26-19)18(14-20(27)28)10-9-13-23(22(3,4)5)11-7-6-8-12-23/h17-18,24H,6-16H2,1-5H3,(H,27,28)/t18-/m1/s1
InChIKeySMPFEPRNVFZWIG-GOSISDBHSA-N
MW407.60 g/mol
LogP5.54
Rot. Bonds11

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

(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69431015) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69431015
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)CNCc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C23H41N3O3/c1-17(2)15-24-16-19-25-21(29-26-19)18(14-20(27)28)10-9-13-23(22(3,4)5)11-7-6-8-12-23/h17-18,24H,6-16H2,1-5H3,(H,27,28)/t18-/m1/s1
InChIKeySMPFEPRNVFZWIG-GOSISDBHSA-N
XLogP5.54
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69431015) is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CC(C)CNCc1noc([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-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is SMPFEPRNVFZWIG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H41N3O3/c1-17(2)15-24-16-19-25-21(29-26-19)18(14-20(27)28)10-9-13-23(22(3,4)5)11-7-6-8-12-23/h17-18,24H,6-16H2,1-5H3,(H,27,28)/t18-/m1/s1.
What are the key properties of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 407.60 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[(2-methylpropylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69431015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).