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

C80H106N8O10S2Si — CID 140823787

About 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

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 (PubChem CID 140823787) has the molecular formula C80H106N8O10S2Si and a molecular weight of 1431.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140823787
• Molecular Formula: C80H106N8O10S2Si
• Molecular Weight: 1431.99 g/mol
• Exact Mass: 1430.72
• IUPAC Name: 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
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)(C3)C2
• InChI: InChI=1S/C80H106N8O10S2Si/c1-56-63(61-32-33-67(83-68(61)70(90)97-73(2,3)4)87-38-34-57-24-23-29-62(64(57)47-87)69(89)84-71-82-65-30-21-22-31-66(65)99-71)46-81-88(56)54-79-49-77(13)48-78(14,50-79)52-80(51-77,53-79)94-44-41-85(58-35-39-86(40-36-58)72(91)98-74(5,6)7)42-45-100(92,93)95-55-76(11,12)37-43-96-101(75(8,9)10,59-25-17-15-18-26-59)60-27-19-16-20-28-60/h15-33,46,58H,34-45,47-55H2,1-14H3,(H,82,84,89)
• InChIKey: NSRPIRFVUKUFGB-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 196.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.99
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)(C3)C2.

What is the InChIKey of 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?

The InChIKey is NSRPIRFVUKUFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H106N8O10S2Si/c1-56-63(61-32-33-67(83-68(61)70(90)97-73(2,3)4)87-38-34-57-24-23-29-62(64(57)47-87)69(89)84-71-82-65-30-21-22-31-66(65)99-71)46-81-88(56)54-79-49-77(13)48-78(14,50-79)52-80(51-77,53-79)94-44-41-85(58-35-39-86(40-36-58)72(91)98-74(5,6)7)42-45-100(92,93)95-55-76(11,12)37-43-96-101(75(8,9)10,59-25-17-15-18-26-59)60-27-19-16-20-28-60/h15-33,46,58H,34-45,47-55H2,1-14H3,(H,82,84,89).

What are the key properties of 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?

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 has a molecular weight of 1431.99 g/mol, XLogP of 14.81, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140823787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).