2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C25H32F3N3O4S3 — CID 24990446

About 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 24990446) has the molecular formula C25H32F3N3O4S3 and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• PubChem CID: 24990446
• Molecular Formula: C25H32F3N3O4S3
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.15
• IUPAC Name: 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• SMILES: CC1CCC(N(CCCSc2ccccc2OC(F)(F)F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C25H32F3N3O4S3/c1-16-9-11-17(12-10-16)31(13-6-14-36-19-8-5-4-7-18(19)35-25(26,27)28)23(34)30-22-29-15-20(37-22)38-24(2,3)21(32)33/h4-5,7-8,15-17H,6,9-14H2,1-3H3,(H,32,33)(H,29,30,34)
• InChIKey: KSPGZEGSXBJZQB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 24990446) is 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is CC1CCC(N(CCCSc2ccccc2OC(F)(F)F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1.

What is the InChIKey of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The InChIKey is KSPGZEGSXBJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4S3/c1-16-9-11-17(12-10-16)31(13-6-14-36-19-8-5-4-7-18(19)35-25(26,27)28)23(34)30-22-29-15-20(37-22)38-24(2,3)21(32)33/h4-5,7-8,15-17H,6,9-14H2,1-3H3,(H,32,33)(H,29,30,34).

What are the key properties of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 591.74 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 24990446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).