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

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (PubChem CID 50908062) has the molecular formula C27H36N4O5S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name	5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
PubChem CID	50908062
Molecular Formula	C27H36N4O5S2
Molecular Weight	560.74 g/mol
Exact Mass	560.21
IUPAC Name	5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
SMILES	CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)CC1
InChI	InChI=1S/C27H36N4O5S2/c1-18-6-8-19(9-7-18)25(32)31(22-14-21(10-12-27(2,3)4)37-24(22)26(33)34)20-11-13-30(15-20)38(35,36)23-16-29(5)17-28-23/h14,16-20H,6-9,11,13,15H2,1-5H3,(H,33,34)/t18?,19?,20-/m0/s1
InChIKey	KJSXJXBVTLPSQK-MHJFOBGBSA-N
XLogP	4.20
TPSA	112.81 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (CID 50908062) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)CC1.

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

The InChIKey is KJSXJXBVTLPSQK-MHJFOBGBSA-N. The full InChI is InChI=1S/C27H36N4O5S2/c1-18-6-8-19(9-7-18)25(32)31(22-14-21(10-12-27(2,3)4)37-24(22)26(33)34)20-11-13-30(15-20)38(35,36)23-16-29(5)17-28-23/h14,16-20H,6-9,11,13,15H2,1-5H3,(H,33,34)/t18?,19?,20-/m0/s1.

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 560.74 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50908062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).