[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane

C129H137N5O27S5 — CID 158766563

IUPAC[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane
SMILESC.CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)cn1.CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1
InChIInChI=1S/C28H27NO5S.C27H25NO5S.C26H31NO5S.C25H27NO7S.C22H23NO5S.CH4/c1-3-19-11-14-23(29-17-19)24(34-27(32)21-7-5-4-6-8-21)18-33-22-12-9-20(10-13-22)16-28(2)25(30)15-26(31)35-28;1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-5-6-7-25(29)32-23(21-13-10-18(4-2)16-27-21)17-31-20-11-8-19(9-12-20)14-24-22(28)15-26(30)33-24;1-3-16-6-9-19(26-14-16)20(33-23(30)11-10-22(28)29)15-32-18-7-4-17(5-8-18)13-25(2)21(27)12-24(31)34-25;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;/h4-14,17,24H,3,15-16,18H2,1-2H3;3-13,16,24-25H,2,14-15,17H2,1H3;8-13,16,23-24H,3-7,14-15,17H2,1-2H3;4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);4-9,12,20-21H,3,10-11,13H2,1-2H3;1H4/t;;23-,24?;20-,25?;20-,21?;/m..011./s1
InChIKeyIPIIWLKJLNMCQE-GCJXEWNNSA-N
MW2349.86 g/mol
LogP22.76
Rot. Bonds49

About [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane (PubChem CID 158766563) has the molecular formula C129H137N5O27S5 and a molecular weight of 2349.86 g/mol. Its IUPAC name is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane.

Molecular Properties

Compound Name[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane
PubChem CID158766563
Molecular FormulaC129H137N5O27S5
Molecular Weight2349.86 g/mol
Exact Mass2347.81
IUPAC Name[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane
SMILESC.CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)cn1.CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1
InChIInChI=1S/C28H27NO5S.C27H25NO5S.C26H31NO5S.C25H27NO7S.C22H23NO5S.CH4/c1-3-19-11-14-23(29-17-19)24(34-27(32)21-7-5-4-6-8-21)18-33-22-12-9-20(10-13-22)16-28(2)25(30)15-26(31)35-28;1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-5-6-7-25(29)32-23(21-13-10-18(4-2)16-27-21)17-31-20-11-8-19(9-12-20)14-24-22(28)15-26(30)33-24;1-3-16-6-9-19(26-14-16)20(33-23(30)11-10-22(28)29)15-32-18-7-4-17(5-8-18)13-25(2)21(27)12-24(31)34-25;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;/h4-14,17,24H,3,15-16,18H2,1-2H3;3-13,16,24-25H,2,14-15,17H2,1H3;8-13,16,23-24H,3-7,14-15,17H2,1-2H3;4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);4-9,12,20-21H,3,10-11,13H2,1-2H3;1H4/t;;23-,24?;20-,25?;20-,21?;/m..011./s1
InChIKeyIPIIWLKJLNMCQE-GCJXEWNNSA-N
XLogP22.76
TPSA450.10 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds49
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002349.86
LogP ≤ 522.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[2-(3-chlorophenyl)-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(4-methylphenyl)-2-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 157074493
[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
CID 157344452
[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
CID 157485860
CID 157703158
CID 157703158
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;bis(5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);bis(5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 157734114
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;methane
CID 157804535
6-[2-[[(1-Deuterio-3-morpholin-4-ylpropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
CID 157992157
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane
CID 158001165
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
CID 158030605
1-[4-[(E)-2-cyclohexylethenyl]-2-pyridinyl]butan-1-ol;1-[6-[(E)-2-cyclohexylethenyl]-2-pyridinyl]butan-1-ol;1-[5-[(E)-2-cyclohexylethenyl]thiophen-2-yl]butan-1-ol;1-[6-(2-cyclohexylethyl)-2-pyridinyl]butan-1-ol;1-[5-(cyclohexylmethoxy)furan-2-yl]butan-1-ol;(1R)-1-[6-(cyclohexylmethoxy)-2-pyridinyl]butan-1-ol;1-[6-(cyclohexylmethoxy)-2-pyridinyl]butan-1-ol;(1R)-1-[5-(cyclohexylmethoxy)thiophen-2-yl]butan-1-ol;1-[5-(cyclohexylmethoxy)thiophen-2-yl]butan-1-ol;1-[5-(cyclohexylmethoxy)thiophen-3-yl]butan-1-ol
CID 158086923
tris(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158092812
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;methane;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
CID 158132906

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane?
The IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane (CID 158766563) is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane.
What is the SMILES notation for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane?
The canonical SMILES for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane is C.CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)cn1.CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1.
What is the InChIKey of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane?
The InChIKey is IPIIWLKJLNMCQE-GCJXEWNNSA-N. The full InChI is InChI=1S/C28H27NO5S.C27H25NO5S.C26H31NO5S.C25H27NO7S.C22H23NO5S.CH4/c1-3-19-11-14-23(29-17-19)24(34-27(32)21-7-5-4-6-8-21)18-33-22-12-9-20(10-13-22)16-28(2)25(30)15-26(31)35-28;1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-5-6-7-25(29)32-23(21-13-10-18(4-2)16-27-21)17-31-20-11-8-19(9-12-20)14-24-22(28)15-26(30)33-24;1-3-16-6-9-19(26-14-16)20(33-23(30)11-10-22(28)29)15-32-18-7-4-17(5-8-18)13-25(2)21(27)12-24(31)34-25;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;/h4-14,17,24H,3,15-16,18H2,1-2H3;3-13,16,24-25H,2,14-15,17H2,1H3;8-13,16,23-24H,3-7,14-15,17H2,1-2H3;4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);4-9,12,20-21H,3,10-11,13H2,1-2H3;1H4/t;;23-,24?;20-,25?;20-,21?;/m..011./s1.
What are the key properties of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane?
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane has a molecular weight of 2349.86 g/mol, XLogP of 22.76, 49 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate;methane is sourced from PubChem (CID 158766563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).