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

C78H102N8O10S2Si — CID 140823805

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]-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

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 (PubChem CID 140823805) has the molecular formula C78H102N8O10S2Si and a molecular weight of 1403.94 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]-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.

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]-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
• PubChem CID: 140823805
• Molecular Formula: C78H102N8O10S2Si
• Molecular Weight: 1403.94 g/mol
• Exact Mass: 1402.69
• 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]-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
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCS(=O)(=O)OC(O)C(C)(C)CC[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1)(C3)C2
• InChI: InChI=1S/C78H102N8O10S2Si/c1-53-60(58-32-33-64(81-65(58)67(88)94-71(2,3)4)84-36-34-54-24-23-29-59(61(54)45-84)66(87)82-69-80-62-30-21-22-31-63(62)97-69)42-79-86(53)52-77-47-75(13)46-76(14,48-77)50-78(49-75,51-77)93-39-37-83(55-43-85(44-55)70(90)95-72(5,6)7)38-40-98(91,92)96-68(89)74(11,12)35-41-99(73(8,9)10,56-25-17-15-18-26-56)57-27-19-16-20-28-57/h15-33,42,55,68,89H,34-41,43-52H2,1-14H3,(H,80,82,87)
• InChIKey: OQELHMZGDCBIKM-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 207.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.94
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-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?

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]-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) 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]-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.

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]-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?

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]-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 is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCS(=O)(=O)OC(O)C(C)(C)CC[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1)(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]-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?

The InChIKey is OQELHMZGDCBIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H102N8O10S2Si/c1-53-60(58-32-33-64(81-65(58)67(88)94-71(2,3)4)84-36-34-54-24-23-29-59(61(54)45-84)66(87)82-69-80-62-30-21-22-31-63(62)97-69)42-79-86(53)52-77-47-75(13)46-76(14,48-77)50-78(49-75,51-77)93-39-37-83(55-43-85(44-55)70(90)95-72(5,6)7)38-40-98(91,92)96-68(89)74(11,12)35-41-99(73(8,9)10,56-25-17-15-18-26-56)57-27-19-16-20-28-57/h15-33,42,55,68,89H,34-41,43-52H2,1-14H3,(H,80,82,87).

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]-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?

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 has a molecular weight of 1403.94 g/mol, XLogP of 13.84, 23 rotatable bonds, 2 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]-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 is sourced from PubChem (CID 140823805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).