tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C69H88N8O8S2Si — CID 140823820

IUPACtert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C3)C2
InChIInChI=1S/C69H88N8O8S2Si/c1-48-54(52-27-28-57(74-58(52)61(79)85-63(2,3)4)76-34-29-49-20-18-25-53(55(49)39-76)59(78)75-62-73-56-26-19-31-71-60(56)86-62)38-72-77(48)46-68-41-66(10)40-67(11,42-68)44-69(43-66,45-68)82-36-32-70-33-37-87(80,81)83-47-65(8,9)30-35-84-88(64(5,6)7,50-21-14-12-15-22-50)51-23-16-13-17-24-51/h12-28,31,38,70H,29-30,32-37,39-47H2,1-11H3,(H,73,75,78)
InChIKeyQJLPFWOIBANGJG-UHFFFAOYSA-N
MW1249.73 g/mol
LogP12.09
Rot. Bonds23

About tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 140823820) has the molecular formula C69H88N8O8S2Si and a molecular weight of 1249.73 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
PubChem CID140823820
Molecular FormulaC69H88N8O8S2Si
Molecular Weight1249.73 g/mol
Exact Mass1248.59
IUPAC Nametert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C3)C2
InChIInChI=1S/C69H88N8O8S2Si/c1-48-54(52-27-28-57(74-58(52)61(79)85-63(2,3)4)76-34-29-49-20-18-25-53(55(49)39-76)59(78)75-62-73-56-26-19-31-71-60(56)86-62)38-72-77(48)46-68-41-66(10)40-67(11,42-68)44-69(43-66,45-68)82-36-32-70-33-37-87(80,81)83-47-65(8,9)30-35-84-88(64(5,6)7,50-21-14-12-15-22-50)51-23-16-13-17-24-51/h12-28,31,38,70H,29-30,32-37,39-47H2,1-11H3,(H,73,75,78)
InChIKeyQJLPFWOIBANGJG-UHFFFAOYSA-N
XLogP12.09
TPSA188.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.73
LogP ≤ 512.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
CID 140823787
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 140823788
tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
CID 121396865
3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-methoxycarbonyl-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 140823810
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
CID 121396485
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]-1-hydroxy-2,2-dimethylbutoxy]sulfonylethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
CID 140823805
methyl 2-[5-[1-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 140823778
2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid
CID 175060083
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 121396465
tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
CID 140721819
[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
CID 122443755
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 175060091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 140823820) is tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C3)C2.
What is the InChIKey of tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The InChIKey is QJLPFWOIBANGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H88N8O8S2Si/c1-48-54(52-27-28-57(74-58(52)61(79)85-63(2,3)4)76-34-29-49-20-18-25-53(55(49)39-76)59(78)75-62-73-56-26-19-31-71-60(56)86-62)38-72-77(48)46-68-41-66(10)40-67(11,42-68)44-69(43-66,45-68)82-36-32-70-33-37-87(80,81)83-47-65(8,9)30-35-84-88(64(5,6)7,50-21-14-12-15-22-50)51-23-16-13-17-24-51/h12-28,31,38,70H,29-30,32-37,39-47H2,1-11H3,(H,73,75,78).
What are the key properties of tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 1249.73 g/mol, XLogP of 12.09, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 140823820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).