[(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

C166H179N7O33S7 — CID 157344452

About [(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

[(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 (PubChem CID 157344452) has the molecular formula C166H179N7O33S7 and a molecular weight of 3024.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 157344452
• Molecular Formula: C166H179N7O33S7
• Molecular Weight: 3024.74 g/mol
• Exact Mass: 3022.06
• IUPAC Name: [(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
• SMILES: CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)nc1
• InChI: InChI=1S/C28H27NO5S.C25H27NO7S.C25H29NO5S.2C23H25NO5S.2C21H23NO3S/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;1-3-16-6-9-19(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;1-5-16-8-11-19(26-14-16)21(31-24(29)25(2,3)4)15-30-18-9-6-17(7-10-18)12-22-20(27)13-23(28)32-22;2*1-4-16-7-10-19(24-13-16)20(29-15(2)25)14-28-18-8-5-17(6-9-18)12-23(3)21(26)11-22(27)30-23;2*1-3-15-4-7-17(22-14-15)10-11-25-18-8-5-16(6-9-18)13-21(2)19(23)12-20(24)26-21/h4-14,17,24H,3,15-16,18H2,1-2H3;4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);6-11,14,21-22H,5,12-13,15H2,1-4H3;2*5-10,13,20H,4,11-12,14H2,1-3H3;2*4-9,14H,3,10-13H2,1-2H3/t;20-,25?;21-,22?;2*20-,23?;;/m.1010../s1
• InChIKey: BGUDUQSCZWYMKU-SKBRHCPHSA-N
• XLogP: 28.68
• TPSA: 562.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 46
• Rotatable Bonds: 58
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3024.74
LogP ≤ 5	28.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)nc1.

What is the InChIKey of [(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?

The InChIKey is BGUDUQSCZWYMKU-SKBRHCPHSA-N. The full InChI is InChI=1S/C28H27NO5S.C25H27NO7S.C25H29NO5S.2C23H25NO5S.2C21H23NO3S/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;1-3-16-6-9-19(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;1-5-16-8-11-19(26-14-16)21(31-24(29)25(2,3)4)15-30-18-9-6-17(7-10-18)12-22-20(27)13-23(28)32-22;2*1-4-16-7-10-19(24-13-16)20(29-15(2)25)14-28-18-8-5-17(6-9-18)12-23(3)21(26)11-22(27)30-23;2*1-3-15-4-7-17(22-14-15)10-11-25-18-8-5-16(6-9-18)13-21(2)19(23)12-20(24)26-21/h4-14,17,24H,3,15-16,18H2,1-2H3;4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);6-11,14,21-22H,5,12-13,15H2,1-4H3;2*5-10,13,20H,4,11-12,14H2,1-3H3;2*4-9,14H,3,10-13H2,1-2H3/t;20-,25?;21-,22?;2*20-,23?;;/m.1010../s1.

What are the key properties of [(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?

[(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 has a molecular weight of 3024.74 g/mol, XLogP of 28.68, 58 rotatable bonds, 1 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 157344452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).