3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C26H38N2O4S — CID 56599212

About 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56599212) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 56599212
• Molecular Formula: C26H38N2O4S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CCC[C@@H](C(=O)N(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O
• InChI: InChI=1S/C26H38N2O4S/c1-8-9-20(24(30)27(6)7)28(23(29)18-12-10-17(2)11-13-18)21-16-19(14-15-26(3,4)5)33-22(21)25(31)32/h16-18,20H,8-13H2,1-7H3,(H,31,32)/t17?,18?,20-/m0/s1
• InChIKey: OZCIEWIMPNZLQL-QLOJAFMTSA-N
• XLogP: 5.26
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56599212) is 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CCC[C@@H](C(=O)N(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.

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

The InChIKey is OZCIEWIMPNZLQL-QLOJAFMTSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-8-9-20(24(30)27(6)7)28(23(29)18-12-10-17(2)11-13-18)21-16-19(14-15-26(3,4)5)33-22(21)25(31)32/h16-18,20H,8-13H2,1-7H3,(H,31,32)/t17?,18?,20-/m0/s1.

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

3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 474.67 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-(dimethylamino)-1-oxopentan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56599212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).