3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C28H34N4O5S2 — CID 118185958

About 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118185958) has the molecular formula C28H34N4O5S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 118185958
• Molecular Formula: C28H34N4O5S2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.20
• IUPAC Name: 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CCC(C)(C)NS(=O)(=O)c1ncc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCC2)c2ccccc12
• InChI: InChI=1S/C28H34N4O5S2/c1-4-28(2,3)32-39(36,37)26-20-11-6-5-10-19(20)21(15-29-26)23-22(12-16-8-7-9-16)31-25(38-23)24(33)30-18-13-17(14-18)27(34)35/h5-6,10-11,15-18,32H,4,7-9,12-14H2,1-3H3,(H,30,33)(H,34,35)
• InChIKey: GPPFYPSQUGCTJF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 138.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118185958) is 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is CCC(C)(C)NS(=O)(=O)c1ncc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCC2)c2ccccc12.

What is the InChIKey of 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is GPPFYPSQUGCTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S2/c1-4-28(2,3)32-39(36,37)26-20-11-6-5-10-19(20)21(15-29-26)23-22(12-16-8-7-9-16)31-25(38-23)24(33)30-18-13-17(14-18)27(34)35/h5-6,10-11,15-18,32H,4,7-9,12-14H2,1-3H3,(H,30,33)(H,34,35).

What are the key properties of 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 570.74 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118185958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).