5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid

C29H40N2O6S — CID 58355866

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 58355866) has the molecular formula C29H40N2O6S and a molecular weight of 544.71 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58355866
• Molecular Formula: C29H40N2O6S
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.26
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
• InChI: InChI=1S/C29H40N2O6S/c1-19-5-7-20(8-6-19)26(32)31(24-17-23(9-13-29(2,3)4)38-25(24)27(33)34)21-10-14-30(15-11-21)28(35)37-22-12-16-36-18-22/h17,19-22H,5-8,10-12,14-16,18H2,1-4H3,(H,33,34)/t19?,20?,22-/m1/s1
• InChIKey: SJDNCMKKJDSMMO-QETWGEEDSA-N
• XLogP: 5.39
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 58355866) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1.

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

The InChIKey is SJDNCMKKJDSMMO-QETWGEEDSA-N. The full InChI is InChI=1S/C29H40N2O6S/c1-19-5-7-20(8-6-19)26(32)31(24-17-23(9-13-29(2,3)4)38-25(24)27(33)34)21-10-14-30(15-11-21)28(35)37-22-12-16-36-18-22/h17,19-22H,5-8,10-12,14-16,18H2,1-4H3,(H,33,34)/t19?,20?,22-/m1/s1.

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 544.71 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 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-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58355866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).