8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid

C46H53N7O4S — CID 170321354

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

8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid (PubChem CID 170321354) has the molecular formula C46H53N7O4S and a molecular weight of 800.04 g/mol. Its IUPAC name is 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid.

Molecular Properties

• Compound Name: 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid
• PubChem CID: 170321354
• Molecular Formula: C46H53N7O4S
• Molecular Weight: 800.04 g/mol
• Exact Mass: 799.39
• IUPAC Name: 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCC(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C46H53N7O4S/c1-29-36(26-48-53(29)28-46-23-30-20-31(24-46)22-32(21-30)25-46)34-15-16-40(50-42(34)44(57)47-18-8-4-2-3-5-14-41(54)55)52-19-17-33-10-9-11-35(37(33)27-52)43(56)51-45-49-38-12-6-7-13-39(38)58-45/h6-7,9-13,15-16,26,30-32H,2-5,8,14,17-25,27-28H2,1H3,(H,47,57)(H,54,55)(H,49,51,56)
• InChIKey: DHORUBIDUXMGCY-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.04
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid (CID 170321354) is 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid.

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

The canonical SMILES for 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCC(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is DHORUBIDUXMGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N7O4S/c1-29-36(26-48-53(29)28-46-23-30-20-31(24-46)22-32(21-30)25-46)34-15-16-40(50-42(34)44(57)47-18-8-4-2-3-5-14-41(54)55)52-19-17-33-10-9-11-35(37(33)27-52)43(56)51-45-49-38-12-6-7-13-39(38)58-45/h6-7,9-13,15-16,26,30-32H,2-5,8,14,17-25,27-28H2,1H3,(H,47,57)(H,54,55)(H,49,51,56).

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

8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid has a molecular weight of 800.04 g/mol, XLogP of 9.05, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]octanoic acid is sourced from PubChem (CID 170321354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).