5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C71H103N3O12S3 — CID 161454242

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 161454242) has the molecular formula C71H103N3O12S3 and a molecular weight of 1286.81 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 161454242
• Molecular Formula: C71H103N3O12S3
• Molecular Weight: 1286.81 g/mol
• Exact Mass: 1285.67
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• SMILES: COC[C@H](C(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CO[C@@H](C)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CO[C@H](C)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O
• InChI: InChI=1S/C25H37NO4S.2C23H33NO4S/c1-16(2)21(15-30-7)26(23(27)18-10-8-17(3)9-11-18)20-14-19(12-13-25(4,5)6)31-22(20)24(28)29;2*1-15-7-9-17(10-8-15)21(25)24(14-16(2)28-6)19-13-18(11-12-23(3,4)5)29-20(19)22(26)27/h14,16-18,21H,8-11,15H2,1-7H3,(H,28,29);2*13,15-17H,7-10,14H2,1-6H3,(H,26,27)/t17?,18?,21-;2*15?,16-,17?/m110/s1
• InChIKey: WAYBKOZOLNUGDQ-LCVLTOPVSA-N
• XLogP: 15.75
• TPSA: 200.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.81
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 161454242) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is COC[C@H](C(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CO[C@@H](C)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CO[C@H](C)CN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The InChIKey is WAYBKOZOLNUGDQ-LCVLTOPVSA-N. The full InChI is InChI=1S/C25H37NO4S.2C23H33NO4S/c1-16(2)21(15-30-7)26(23(27)18-10-8-17(3)9-11-18)20-14-19(12-13-25(4,5)6)31-22(20)24(28)29;2*1-15-7-9-17(10-8-15)21(25)24(14-16(2)28-6)19-13-18(11-12-23(3,4)5)29-20(19)22(26)27/h14,16-18,21H,8-11,15H2,1-7H3,(H,28,29);2*13,15-17H,7-10,14H2,1-6H3,(H,26,27)/t17?,18?,21-;2*15?,16-,17?/m110/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 1286.81 g/mol, XLogP of 15.75, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 161454242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).