tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C64H75FN10O9S — CID 169000353

About tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000353) has the molecular formula C64H75FN10O9S and a molecular weight of 1179.43 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000353
• Molecular Formula: C64H75FN10O9S
• Molecular Weight: 1179.43 g/mol
• Exact Mass: 1178.54
• IUPAC Name: tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(OCC2CCN(C[C@@H](C)Oc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4cnc(-c5cc(O)cc6cccc(CC)c56)c(F)c4n3)CC2)no1)C(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C64H75FN10O9S/c1-10-40-12-11-13-43-24-46(76)25-48(54(40)43)56-55(65)57-49(28-66-56)59(73-30-44-18-19-45(31-73)75(44)63(80)83-64(7,8)9)70-62(69-57)82-36(4)29-72-22-20-39(21-23-72)33-81-52-27-51(84-71-52)53(35(2)3)61(79)74-32-47(77)26-50(74)60(78)68-37(5)41-14-16-42(17-15-41)58-38(6)67-34-85-58/h11-17,24-25,27-28,34-36,39,44-45,47,50,53,76-77H,5,10,18-23,26,29-33H2,1-4,6-9H3,(H,68,78)/t36-,44?,45?,47-,50+,53-/m1/s1
• InChIKey: VRSABKPTKHQUOP-VTSKSDGESA-N
• XLogP: 10.31
• TPSA: 221.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.43
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000353) is tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(OCC2CCN(C[C@@H](C)Oc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4cnc(-c5cc(O)cc6cccc(CC)c56)c(F)c4n3)CC2)no1)C(C)C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is VRSABKPTKHQUOP-VTSKSDGESA-N. The full InChI is InChI=1S/C64H75FN10O9S/c1-10-40-12-11-13-43-24-46(76)25-48(54(40)43)56-55(65)57-49(28-66-56)59(73-30-44-18-19-45(31-73)75(44)63(80)83-64(7,8)9)70-62(69-57)82-36(4)29-72-22-20-39(21-23-72)33-81-52-27-51(84-71-52)53(35(2)3)61(79)74-32-47(77)26-50(74)60(78)68-37(5)41-14-16-42(17-15-41)58-38(6)67-34-85-58/h11-17,24-25,27-28,34-36,39,44-45,47,50,53,76-77H,5,10,18-23,26,29-33H2,1-4,6-9H3,(H,68,78)/t36-,44?,45?,47-,50+,53-/m1/s1.

What are the key properties of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1179.43 g/mol, XLogP of 10.31, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2R)-1-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]propan-2-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).