3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C42H46N8O4S — CID 121376150

About 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 121376150) has the molecular formula C42H46N8O4S and a molecular weight of 758.95 g/mol. Its IUPAC name is 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376150
• Molecular Formula: C42H46N8O4S
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.34
• IUPAC Name: 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(NC(=O)CN)(C3)C2
• InChI: InChI=1S/C42H46N8O4S/c1-25-29(16-44-50(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)48-34(51)15-43)27-11-12-33(46-35(27)37(53)54)49-14-13-26-7-6-8-28(30(26)17-49)36(52)47-38-45-31-9-4-5-10-32(31)55-38/h4-12,16H,13-15,17-24,43H2,1-3H3,(H,48,51)(H,53,54)(H,45,47,52)
• InChIKey: XWTNXINXQPCCBU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 121376150) is 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(NC(=O)CN)(C3)C2.

What is the InChIKey of 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is XWTNXINXQPCCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O4S/c1-25-29(16-44-50(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)48-34(51)15-43)27-11-12-33(46-35(27)37(53)54)49-14-13-26-7-6-8-28(30(26)17-49)36(52)47-38-45-31-9-4-5-10-32(31)55-38/h4-12,16H,13-15,17-24,43H2,1-3H3,(H,48,51)(H,53,54)(H,45,47,52).

What are the key properties of 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 758.95 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).