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

C34H45N3O3 — CID 69430901

IUPAC(3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@H](CCCC1CCCCC1)c1nc(C2CN(C(c3ccccc3)c3ccccc3)C2)no1
InChIInChI=1S/C34H45N3O3/c1-34(2,3)29(33(38)39)28(21-13-16-24-14-7-4-8-15-24)32-35-31(36-40-32)27-22-37(23-27)30(25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-6,9-12,17-20,24,27-30H,4,7-8,13-16,21-23H2,1-3H3,(H,38,39)/t28-,29?/m1/s1
InChIKeyRKSBOQZMKJQQIR-FICMROCWSA-N
MW543.75 g/mol
LogP7.84
Rot. Bonds11

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

(3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid (PubChem CID 69430901) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid
PubChem CID69430901
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name(3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@H](CCCC1CCCCC1)c1nc(C2CN(C(c3ccccc3)c3ccccc3)C2)no1
InChIInChI=1S/C34H45N3O3/c1-34(2,3)29(33(38)39)28(21-13-16-24-14-7-4-8-15-24)32-35-31(36-40-32)27-22-37(23-27)30(25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-6,9-12,17-20,24,27-30H,4,7-8,13-16,21-23H2,1-3H3,(H,38,39)/t28-,29?/m1/s1
InChIKeyRKSBOQZMKJQQIR-FICMROCWSA-N
XLogP7.84
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69432159
(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(cyclopentylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69432947
(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69430898
(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69430905
(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
CID 173184371
N-[1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111540799
(2R)-2-phenyl-1-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 95734769
(R)-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898686
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
(3R)-6-cyclohexyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)hexanoic acid
CID 16747822
2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-1-phenylpropan-1-amine;hydrochloride
CID 119948094
(3R)-6-cyclohexyl-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)hexanoic acid
CID 69432186

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid?
The IUPAC name of (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid (CID 69430901) is (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid.
What is the SMILES notation for (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid?
The canonical SMILES for (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid is CC(C)(C)C(C(=O)O)[C@@H](CCCC1CCCCC1)c1nc(C2CN(C(c3ccccc3)c3ccccc3)C2)no1.
What is the InChIKey of (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid?
The InChIKey is RKSBOQZMKJQQIR-FICMROCWSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-34(2,3)29(33(38)39)28(21-13-16-24-14-7-4-8-15-24)32-35-31(36-40-32)27-22-37(23-27)30(25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-6,9-12,17-20,24,27-30H,4,7-8,13-16,21-23H2,1-3H3,(H,38,39)/t28-,29?/m1/s1.
What are the key properties of (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid?
(3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid has a molecular weight of 543.75 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid is sourced from PubChem (CID 69430901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).