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

C52H68N8O8S2 — CID 121396485

About 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

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 (PubChem CID 121396485) has the molecular formula C52H68N8O8S2 and a molecular weight of 997.30 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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 121396485
• Molecular Formula: C52H68N8O8S2
• Molecular Weight: 997.30 g/mol
• Exact Mass: 996.46
• IUPAC Name: 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
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNS(=O)(=O)CCCNC(CO)CO)(C3)C2
• InChI: InChI=1S/C52H68N8O8S2/c1-34-39(23-54-60(34)33-51-28-49(5)27-50(6,29-51)31-52(30-49,32-51)67-21-19-55-70(65,66)22-10-18-53-36(25-61)26-62)37-15-16-43(57-44(37)46(64)68-48(2,3)4)59-20-17-35-11-9-12-38(40(35)24-59)45(63)58-47-56-41-13-7-8-14-42(41)69-47/h7-9,11-16,23,36,53,55,61-62H,10,17-22,24-33H2,1-6H3,(H,56,58,63)
• InChIKey: IPOJSMINJULPJU-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 210.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.30
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 121396485) is 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.

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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]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(OCCNS(=O)(=O)CCCNC(CO)CO)(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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is IPOJSMINJULPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N8O8S2/c1-34-39(23-54-60(34)33-51-28-49(5)27-50(6,29-51)31-52(30-49,32-51)67-21-19-55-70(65,66)22-10-18-53-36(25-61)26-62)37-15-16-43(57-44(37)46(64)68-48(2,3)4)59-20-17-35-11-9-12-38(40(35)24-59)45(63)58-47-56-41-13-7-8-14-42(41)69-47/h7-9,11-16,23,36,53,55,61-62H,10,17-22,24-33H2,1-6H3,(H,56,58,63).

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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 997.30 g/mol, XLogP of 7.02, 19 rotatable bonds, 5 hydrogen bond donors, and 15 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-[3-(1,3-dihydroxypropan-2-ylamino)propylsulfonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121396485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).