6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid

C38H43N7O6S2 — CID 167519522

About 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid

6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid (PubChem CID 167519522) has the molecular formula C38H43N7O6S2 and a molecular weight of 757.94 g/mol. Its IUPAC name is 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
• PubChem CID: 167519522
• Molecular Formula: C38H43N7O6S2
• Molecular Weight: 757.94 g/mol
• Exact Mass: 757.27
• IUPAC Name: 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NS(=O)(=O)CCCCCC(=O)O)cnn1CC(C)(C)C
• InChI: InChI=1S/C38H43N7O6S2/c1-24-28(21-39-45(24)23-38(2,3)4)26-16-17-32(41-34(26)36(49)43-53(50,51)20-9-5-6-15-33(46)47)44-19-18-25-11-10-12-27(29(25)22-44)35(48)42-37-40-30-13-7-8-14-31(30)52-37/h7-8,10-14,16-17,21H,5-6,9,15,18-20,22-23H2,1-4H3,(H,43,49)(H,46,47)(H,40,42,48)
• InChIKey: CFQTUSXPABQZME-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 176.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.94
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?

The IUPAC name of 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid (CID 167519522) is 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid.

What is the SMILES notation for 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?

The canonical SMILES for 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NS(=O)(=O)CCCCCC(=O)O)cnn1CC(C)(C)C.

What is the InChIKey of 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?

The InChIKey is CFQTUSXPABQZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O6S2/c1-24-28(21-39-45(24)23-38(2,3)4)26-16-17-32(41-34(26)36(49)43-53(50,51)20-9-5-6-15-33(46)47)44-19-18-25-11-10-12-27(29(25)22-44)35(48)42-37-40-30-13-7-8-14-31(30)52-37/h7-8,10-14,16-17,21H,5-6,9,15,18-20,22-23H2,1-4H3,(H,43,49)(H,46,47)(H,40,42,48).

What are the key properties of 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?

6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid has a molecular weight of 757.94 g/mol, XLogP of 6.43, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid is sourced from PubChem (CID 167519522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).