6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C47H52N6O8S — CID 146519491

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 146519491) has the molecular formula C47H52N6O8S and a molecular weight of 861.03 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 146519491
• Molecular Formula: C47H52N6O8S
• Molecular Weight: 861.03 g/mol
• Exact Mass: 860.36
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c(c3)C(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCC(=O)O)C(=O)O)(C3)C2
• InChI: InChI=1S/C47H52N6O8S/c1-28-34(20-48-53(28)27-46-22-44(2)21-45(3,23-46)25-47(24-44,26-46)61-18-17-52(43(59)60)16-15-38(54)55)31-13-14-35(49-39(31)41(57)58)30-12-11-29-7-6-8-32(33(29)19-30)40(56)51-42-50-36-9-4-5-10-37(36)62-42/h4-5,9-14,19-20,32H,6-8,15-18,21-27H2,1-3H3,(H,54,55)(H,57,58)(H,59,60)(H,50,51,56)
• InChIKey: OCSCZJBYSISDRO-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 197.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.03
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 146519491) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c(c3)C(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCC(=O)O)C(=O)O)(C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is OCSCZJBYSISDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N6O8S/c1-28-34(20-48-53(28)27-46-22-44(2)21-45(3,23-46)25-47(24-44,26-46)61-18-17-52(43(59)60)16-15-38(54)55)31-13-14-35(49-39(31)41(57)58)30-12-11-29-7-6-8-32(33(29)19-30)40(56)51-42-50-36-9-4-5-10-37(36)62-42/h4-5,9-14,19-20,32H,6-8,15-18,21-27H2,1-3H3,(H,54,55)(H,57,58)(H,59,60)(H,50,51,56).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 861.03 g/mol, XLogP of 8.88, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[1-[[3-[2-[carboxy(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146519491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).