2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C126H146N16O31S4 — CID 157342767

About 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 157342767) has the molecular formula C126H146N16O31S4 and a molecular weight of 2508.90 g/mol. Its IUPAC name is 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 157342767
• Molecular Formula: C126H146N16O31S4
• Molecular Weight: 2508.90 g/mol
• Exact Mass: 2506.92
• IUPAC Name: 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(NC(C)=O)CC1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN2CCCC2C1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OCC1CCN(C(=O)C2CC2)CC1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OCC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C33H38N4O8S.2C31H36N4O8S.C31H36N4O7S/c1-19-25-29(39)37(33(2,3)31(40)41)32(42)36(30(25)46-26(19)27-34-13-16-44-27)17-24(22-7-5-6-8-23(22)43-4)45-18-20-11-14-35(15-12-20)28(38)21-9-10-21;1-18-24-27(37)35(31(3,4)29(38)39)30(40)34(28(24)44-25(18)26-32-12-15-42-26)16-23(21-8-6-7-9-22(21)41-5)43-17-20-10-13-33(14-11-20)19(2)36;1-17-24-27(37)35(31(3,4)29(38)39)30(40)34(28(24)44-25(17)26-32-14-15-42-26)16-23(21-8-6-7-9-22(21)41-5)43-20-12-10-19(11-13-20)33-18(2)36;1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-12-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-11-14-33-13-7-8-19(33)16-20/h5-8,13,16,20-21,24H,9-12,14-15,17-18H2,1-4H3,(H,40,41);6-9,12,15,20,23H,10-11,13-14,16-17H2,1-5H3,(H,38,39);6-9,14-15,19-20,23H,10-13,16H2,1-5H3,(H,33,36)(H,38,39);5-6,9-10,12,15,19-20,23H,7-8,11,13-14,16-17H2,1-4H3,(H,37,38)
• InChIKey: BGPDDXNPBDUXOK-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 576.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2508.90
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 157342767) is 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(NC(C)=O)CC1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCN2CCCC2C1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OCC1CCN(C(=O)C2CC2)CC1.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OCC1CCN(C(C)=O)CC1.

What is the InChIKey of 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is BGPDDXNPBDUXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O8S.2C31H36N4O8S.C31H36N4O7S/c1-19-25-29(39)37(33(2,3)31(40)41)32(42)36(30(25)46-26(19)27-34-13-16-44-27)17-24(22-7-5-6-8-23(22)43-4)45-18-20-11-14-35(15-12-20)28(38)21-9-10-21;1-18-24-27(37)35(31(3,4)29(38)39)30(40)34(28(24)44-25(18)26-32-12-15-42-26)16-23(21-8-6-7-9-22(21)41-5)43-17-20-10-13-33(14-11-20)19(2)36;1-17-24-27(37)35(31(3,4)29(38)39)30(40)34(28(24)44-25(17)26-32-14-15-42-26)16-23(21-8-6-7-9-22(21)41-5)43-20-12-10-19(11-13-20)33-18(2)36;1-18-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(18)26-32-12-15-41-26)17-23(21-9-5-6-10-22(21)40-4)42-20-11-14-33-13-7-8-19(33)16-20/h5-8,13,16,20-21,24H,9-12,14-15,17-18H2,1-4H3,(H,40,41);6-9,12,15,20,23H,10-11,13-14,16-17H2,1-5H3,(H,38,39);6-9,14-15,19-20,23H,10-13,16H2,1-5H3,(H,33,36)(H,38,39);5-6,9-10,12,15,19-20,23H,7-8,11,13-14,16-17H2,1-4H3,(H,37,38).

What are the key properties of 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 2508.90 g/mol, XLogP of 17.08, 40 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-acetamidocyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(1-acetylpiperidin-4-yl)methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157342767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).