tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C82H85F4N13O9 — CID 178180486

About tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 178180486) has the molecular formula C82H85F4N13O9 and a molecular weight of 1472.66 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 178180486
• Molecular Formula: C82H85F4N13O9
• Molecular Weight: 1472.66 g/mol
• Exact Mass: 1471.65
• IUPAC Name: tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6nn(C(c7ccccc7)(c7ccccc7)c7ccccc7)cc56)c(C(F)(F)F)cc5c(N6C[C@@H]7C[C@H]6CN7C(=O)OC(C)(C)C)nc(OC[C@H](C)OC)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C82H85F4N13O9/c1-10-97-68(34-35-87-97)54-32-30-53(31-33-54)67(45-100)88-76(102)69-37-60(101)42-96(69)77(103)73(48(2)3)98-44-66(91-93-98)52-28-26-51(27-29-52)47-106-74-71(70-50(5)64(83)39-65-62(70)43-99(92-65)81(55-20-14-11-15-21-55,56-22-16-12-17-23-56)57-24-18-13-19-25-57)63(82(84,85)86)38-61-72(74)89-78(107-46-49(4)105-9)90-75(61)94-40-59-36-58(94)41-95(59)79(104)108-80(6,7)8/h11-35,38-39,43-44,48-49,58-60,67,69,73,100-101H,10,36-37,40-42,45-47H2,1-9H3,(H,88,102)/t49-,58-,59-,60+,67-,69-,73-/m0/s1
• InChIKey: NEEONJPXHGWOMW-VAKRKUHTSA-N
• XLogP: 13.29
• TPSA: 242.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.66
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 178180486) is tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6nn(C(c7ccccc7)(c7ccccc7)c7ccccc7)cc56)c(C(F)(F)F)cc5c(N6C[C@@H]7C[C@H]6CN7C(=O)OC(C)(C)C)nc(OC[C@H](C)OC)nc45)cc3)nn2)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NEEONJPXHGWOMW-VAKRKUHTSA-N. The full InChI is InChI=1S/C82H85F4N13O9/c1-10-97-68(34-35-87-97)54-32-30-53(31-33-54)67(45-100)88-76(102)69-37-60(101)42-96(69)77(103)73(48(2)3)98-44-66(91-93-98)52-28-26-51(27-29-52)47-106-74-71(70-50(5)64(83)39-65-62(70)43-99(92-65)81(55-20-14-11-15-21-55,56-22-16-12-17-23-56)57-24-18-13-19-25-57)63(82(84,85)86)38-61-72(74)89-78(107-46-49(4)105-9)90-75(61)94-40-59-36-58(94)41-95(59)79(104)108-80(6,7)8/h11-35,38-39,43-44,48-49,58-60,67,69,73,100-101H,10,36-37,40-42,45-47H2,1-9H3,(H,88,102)/t49-,58-,59-,60+,67-,69-,73-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1472.66 g/mol, XLogP of 13.29, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 178180486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).