10-[[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]decanoic acid

C48H57N7O4S — CID 170321893

About 10-[[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]decanoic acid

10-[[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]decanoic acid (PubChem CID 170321893) has the molecular formula C48H57N7O4S and a molecular weight of 828.10 g/mol. Its IUPAC name is 10-[[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]decanoic acid.

Molecular Properties

• Compound Name: 10-[[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]decanoic acid
• PubChem CID: 170321893
• Molecular Formula: C48H57N7O4S
• Molecular Weight: 828.10 g/mol
• Exact Mass: 827.42
• IUPAC Name: 10-[[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]decanoic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCCCC(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C48H57N7O4S/c1-31-38(28-50-55(31)30-48-25-32-22-33(26-48)24-34(23-32)27-48)36-17-18-42(52-44(36)46(59)49-20-10-6-4-2-3-5-7-16-43(56)57)54-21-19-35-12-11-13-37(39(35)29-54)45(58)53-47-51-40-14-8-9-15-41(40)60-47/h8-9,11-15,17-18,28,32-34H,2-7,10,16,19-27,29-30H2,1H3,(H,49,59)(H,56,57)(H,51,53,58)
• InChIKey: IJMFPZPGXGLUJU-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.10
LogP ≤ 5	9.83
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 10-[[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]decanoic acid?

The IUPAC name of 10-[[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]decanoic acid (CID 170321893) is 10-[[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]decanoic acid.

What is the SMILES notation for 10-[[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]decanoic acid?

The canonical SMILES for 10-[[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]decanoic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCCCC(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 10-[[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]decanoic acid?

The InChIKey is IJMFPZPGXGLUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N7O4S/c1-31-38(28-50-55(31)30-48-25-32-22-33(26-48)24-34(23-32)27-48)36-17-18-42(52-44(36)46(59)49-20-10-6-4-2-3-5-7-16-43(56)57)54-21-19-35-12-11-13-37(39(35)29-54)45(58)53-47-51-40-14-8-9-15-41(40)60-47/h8-9,11-15,17-18,28,32-34H,2-7,10,16,19-27,29-30H2,1H3,(H,49,59)(H,56,57)(H,51,53,58).

What are the key properties of 10-[[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]decanoic acid?

10-[[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]decanoic acid has a molecular weight of 828.10 g/mol, XLogP of 9.83, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[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]decanoic acid is sourced from PubChem (CID 170321893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).