ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

C56H68FN7O14S2 — CID 129178648

About ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129178648) has the molecular formula C56H68FN7O14S2 and a molecular weight of 1146.33 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 129178648
• Molecular Formula: C56H68FN7O14S2
• Molecular Weight: 1146.33 g/mol
• Exact Mass: 1145.42
• IUPAC Name: ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCNC(=O)C(C)(Cc1ccc([C@H](Cn2c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c3c(C)c(C(=O)OCC)sc32)OCC(C)(C)C#N)c(OC)c1)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(C[C@H](O)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C56H68FN7O14S2/c1-15-59-51(71)56(12,64-45(67)41-31(7)43(49(69)77-17-3)79-46(41)61(53(64)73)25-36(65)35-23-33(57)19-21-37(35)74-13)24-32-18-20-34(38(22-32)75-14)39(78-28-54(8,9)27-58)26-62-47-40(30(6)42(80-47)48(68)76-16-2)44(66)63(52(62)72)55(10,11)50(70)60-29(4)5/h18-23,29,36,39,65H,15-17,24-26,28H2,1-14H3,(H,59,71)(H,60,70)/t36-,39-,56?/m0/s1
• InChIKey: CGKRHRHZWQDLPQ-SWRKKARUSA-N
• XLogP: 6.28
• TPSA: 270.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.33
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 129178648) is ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is CCNC(=O)C(C)(Cc1ccc([C@H](Cn2c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c3c(C)c(C(=O)OCC)sc32)OCC(C)(C)C#N)c(OC)c1)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(C[C@H](O)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is CGKRHRHZWQDLPQ-SWRKKARUSA-N. The full InChI is InChI=1S/C56H68FN7O14S2/c1-15-59-51(71)56(12,64-45(67)41-31(7)43(49(69)77-17-3)79-46(41)61(53(64)73)25-36(65)35-23-33(57)19-21-37(35)74-13)24-32-18-20-34(38(22-32)75-14)39(78-28-54(8,9)27-58)26-62-47-40(30(6)42(80-47)48(68)76-16-2)44(66)63(52(62)72)55(10,11)50(70)60-29(4)5/h18-23,29,36,39,65H,15-17,24-26,28H2,1-14H3,(H,59,71)(H,60,70)/t36-,39-,56?/m0/s1.

What are the key properties of ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 1146.33 g/mol, XLogP of 6.28, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129178648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).