(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid

C36H55N3O8 — CID 158700912

IUPAC(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid
SMILESCC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)O)n1.CCONC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(C)=O)co1
InChIInChI=1S/C19H30N2O4.C17H25NO4/c1-3-25-21-18(23)12-16(19-20-17(13-24-19)14(2)22)11-7-10-15-8-5-4-6-9-15;1-12(19)15-11-22-17(18-15)14(10-16(20)21)9-5-8-13-6-3-2-4-7-13/h13,15-16H,3-12H2,1-2H3,(H,21,23);11,13-14H,2-10H2,1H3,(H,20,21)/t16-;14-/m11/s1
InChIKeyIHNMUHJOGRUIPM-ZONRDUKOSA-N
MW657.85 g/mol
LogP8.36
Rot. Bonds18

About (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid

(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid (PubChem CID 158700912) has the molecular formula C36H55N3O8 and a molecular weight of 657.85 g/mol. Its IUPAC name is (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid
PubChem CID158700912
Molecular FormulaC36H55N3O8
Molecular Weight657.85 g/mol
Exact Mass657.40
IUPAC Name(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid
SMILESCC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)O)n1.CCONC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(C)=O)co1
InChIInChI=1S/C19H30N2O4.C17H25NO4/c1-3-25-21-18(23)12-16(19-20-17(13-24-19)14(2)22)11-7-10-15-8-5-4-6-9-15;1-12(19)15-11-22-17(18-15)14(10-16(20)21)9-5-8-13-6-3-2-4-7-13/h13,15-16H,3-12H2,1-2H3,(H,21,23);11,13-14H,2-10H2,1H3,(H,20,21)/t16-;14-/m11/s1
InChIKeyIHNMUHJOGRUIPM-ZONRDUKOSA-N
XLogP8.36
TPSA161.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid with MolForge

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Related Compounds

(3R)-6-cyclohexyl-3-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]hexanoic acid
CID 139958657
(3R)-6-cyclohexyl-3-(4-formyl-1,3-oxazol-2-yl)-N-phenylmethoxyhexanamide;ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(phenylmethoxyamino)hexan-3-yl]-1,3-oxazole-4-carboxylate
CID 160750677
(3R)-6-cyclohexyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)hexanoic acid
CID 59074822
(3R)-6-cyclohexyl-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 59909767
(3R)-6-cyclohexyl-3-[4-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-N-hydroxyhexanamide
CID 59917738
6-cyclohexyl-3-[3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 22480784
(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate
CID 161112827
6-cyclohexyl-3-[4-[(propan-2-ylamino)methyl]-1,3-oxazol-2-yl]hexanamide
CID 142148173
(3R)-6-cyclohexyl-3-[3-[(cyclopropanecarbonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;ethane
CID 142148177
(3R)-6-cyclohexyl-3-[4-[(cyclohexylamino)methyl]-5-methyl-1,3-oxazol-2-yl]-N-phenylmethoxyhexanamide
CID 58860999
3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]propanoic acid;(3R)-6-cyclohexyl-N-hydroxy-3-(3-propyl-1,2,4-oxadiazol-5-yl)hexanamide
CID 90905609
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 (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid?
The IUPAC name of (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid (CID 158700912) is (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid.
What is the SMILES notation for (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid?
The canonical SMILES for (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid is CC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)O)n1.CCONC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(C)=O)co1.
What is the InChIKey of (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid?
The InChIKey is IHNMUHJOGRUIPM-ZONRDUKOSA-N. The full InChI is InChI=1S/C19H30N2O4.C17H25NO4/c1-3-25-21-18(23)12-16(19-20-17(13-24-19)14(2)22)11-7-10-15-8-5-4-6-9-15;1-12(19)15-11-22-17(18-15)14(10-16(20)21)9-5-8-13-6-3-2-4-7-13/h13,15-16H,3-12H2,1-2H3,(H,21,23);11,13-14H,2-10H2,1H3,(H,20,21)/t16-;14-/m11/s1.
What are the key properties of (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid?
(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid has a molecular weight of 657.85 g/mol, XLogP of 8.36, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexyl-N-ethoxyhexanamide;(3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoic acid is sourced from PubChem (CID 158700912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).