5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C26H38N2O4S — CID 53330512

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 53330512) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 53330512
• Molecular Formula: C26H38N2O4S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCC(O)CC2)CC1
• InChI: InChI=1S/C26H38N2O4S/c1-17-6-8-18(9-7-17)24(30)28(27(5)19-10-12-20(29)13-11-19)22-16-21(14-15-26(2,3)4)33-23(22)25(31)32/h16-20,29H,6-13H2,1-5H3,(H,31,32)
• InChIKey: YVSWZWZPFGBKJU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 53330512) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCC(O)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The InChIKey is YVSWZWZPFGBKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-17-6-8-18(9-7-17)24(30)28(27(5)19-10-12-20(29)13-11-19)22-16-21(14-15-26(2,3)4)33-23(22)25(31)32/h16-20,29H,6-13H2,1-5H3,(H,31,32).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 474.67 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methylamino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53330512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).