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

C69H96N6O11SSi — CID 140823810

About 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

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 (PubChem CID 140823810) has the molecular formula C69H96N6O11SSi and a molecular weight of 1245.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140823810
• Molecular Formula: C69H96N6O11SSi
• Molecular Weight: 1245.71 g/mol
• Exact Mass: 1244.66
• IUPAC Name: 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
• SMILES: COC(=O)c1cc(CCCN(C)C(=O)OC(C)(C)C)cc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNCCS(=O)(=O)OCC(C)(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C69H96N6O11SSi/c1-49-56(54-26-27-58(72-59(54)60(76)77)74-33-28-51-37-50(38-55(57(51)40-74)61(78)82-13)21-20-32-73(12)62(79)86-63(2,3)4)39-71-75(49)47-68-42-66(10)41-67(11,43-68)45-69(44-66,46-68)83-35-30-70-31-36-87(80,81)84-48-65(8,9)29-34-85-88(64(5,6)7,52-22-16-14-17-23-52)53-24-18-15-19-25-53/h14-19,22-27,37-39,70H,20-21,28-36,40-48H2,1-13H3,(H,76,77)
• InChIKey: POOOLOGTGSAKLZ-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 200.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.71
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1cc(CCCN(C)C(=O)OC(C)(C)C)cc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNCCS(=O)(=O)OCC(C)(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)CC2.

What is the InChIKey of 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?

The InChIKey is POOOLOGTGSAKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H96N6O11SSi/c1-49-56(54-26-27-58(72-59(54)60(76)77)74-33-28-51-37-50(38-55(57(51)40-74)61(78)82-13)21-20-32-73(12)62(79)86-63(2,3)4)39-71-75(49)47-68-42-66(10)41-67(11,43-68)45-69(44-66,46-68)83-35-30-70-31-36-87(80,81)84-48-65(8,9)29-34-85-88(64(5,6)7,52-22-16-14-17-23-52)53-24-18-15-19-25-53/h14-19,22-27,37-39,70H,20-21,28-36,40-48H2,1-13H3,(H,76,77).

What are the key properties of 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?

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 has a molecular weight of 1245.71 g/mol, XLogP of 11.17, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140823810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).