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

C30H42NO6S- — CID 58360453

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

5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 58360453) has the molecular formula C30H42NO6S- and a molecular weight of 544.73 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-carboxylate.

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-carboxylate
• PubChem CID: 58360453
• Molecular Formula: C30H42NO6S-
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.27
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• 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)/p-1/t20?,21?,22?,23-,30?/m0/s1
• InChIKey: HCKKECXLPYQRMT-KYMSCHBBSA-M
• XLogP: 4.15
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-carboxylate?

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-carboxylate (CID 58360453) is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

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-carboxylate?

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-carboxylate 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-carboxylate?

The InChIKey is HCKKECXLPYQRMT-KYMSCHBBSA-M. 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)/p-1/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-carboxylate?

5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 544.73 g/mol, XLogP of 4.15, 7 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-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 58360453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).