2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C26H34F3N3O4S2 — CID 24989311

About 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 24989311) has the molecular formula C26H34F3N3O4S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• PubChem CID: 24989311
• Molecular Formula: C26H34F3N3O4S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• SMILES: CC1CCC(N(CCOCc2ccccc2C(F)(F)F)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C26H34F3N3O4S2/c1-17-8-10-19(11-9-17)32(12-13-36-15-18-6-4-5-7-20(18)26(27,28)29)24(35)31-23-30-14-21(38-23)37-16-25(2,3)22(33)34/h4-7,14,17,19H,8-13,15-16H2,1-3H3,(H,33,34)(H,30,31,35)
• InChIKey: UWMKFZZKMJHOJI-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 24989311) is 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is CC1CCC(N(CCOCc2ccccc2C(F)(F)F)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1.

What is the InChIKey of 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The InChIKey is UWMKFZZKMJHOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4S2/c1-17-8-10-19(11-9-17)32(12-13-36-15-18-6-4-5-7-20(18)26(27,28)29)24(35)31-23-30-14-21(38-23)37-16-25(2,3)22(33)34/h4-7,14,17,19H,8-13,15-16H2,1-3H3,(H,33,34)(H,30,31,35).

What are the key properties of 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 573.70 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 24989311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).