5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C30H43NO6S — CID 53327063

About 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 53327063) has the molecular formula C30H43NO6S and a molecular weight of 545.74 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 53327063
• Molecular Formula: C30H43NO6S
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.28
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@H]3CCOC3)CC2)CC1
• InChI: InChI=1S/C30H43NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h17,20-23,35H,5-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t20?,21?,22?,23-,30?/m0/s1
• InChIKey: HCKKECXLPYQRMT-KYMSCHBBSA-N
• XLogP: 5.48
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 53327063) is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@H]3CCOC3)CC2)CC1.

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

The InChIKey is HCKKECXLPYQRMT-KYMSCHBBSA-N. The full InChI is InChI=1S/C30H43NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h17,20-23,35H,5-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t20?,21?,22?,23-,30?/m0/s1.

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

5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 545.74 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53327063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).