5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid

C26H35NO4S — CID 67034499

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 67034499) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 67034499
• Molecular Formula: C26H35NO4S
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.23
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)[C@H](C)C1
• InChI: InChI=1S/C26H35NO4S/c1-16-6-11-21(17(2)14-16)24(29)27(18-7-9-19(28)10-8-18)22-15-20(12-13-26(3,4)5)32-23(22)25(30)31/h6,15,17-19,21,28H,7-11,14H2,1-5H3,(H,30,31)/t17-,18?,19?,21-/m1/s1
• InChIKey: QMRBTIZFOIBOGH-YXUAKONQSA-N
• XLogP: 5.47
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 67034499) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)[C@H](C)C1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

The InChIKey is QMRBTIZFOIBOGH-YXUAKONQSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-16-6-11-21(17(2)14-16)24(29)27(18-7-9-19(28)10-8-18)22-15-20(12-13-26(3,4)5)32-23(22)25(30)31/h6,15,17-19,21,28H,7-11,14H2,1-5H3,(H,30,31)/t17-,18?,19?,21-/m1/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 457.64 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 67034499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).