[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C26H34F3N5O4S — CID 176654413

About [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 176654413) has the molecular formula C26H34F3N5O4S and a molecular weight of 569.65 g/mol. Its IUPAC name is [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• PubChem CID: 176654413
• Molecular Formula: C26H34F3N5O4S
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.23
• IUPAC Name: [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• SMILES: CN(C)C(=O)NCc1cccc(N)c1SNC(=O)NC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H34F3N5O4S/c1-24(2,3)21(35)38-15-25(4,17-10-8-11-18(13-17)26(27,28)29)32-22(36)33-39-20-16(9-7-12-19(20)30)14-31-23(37)34(5)6/h7-13H,14-15,30H2,1-6H3,(H,31,37)(H2,32,33,36)
• InChIKey: VZFZGZLTFKZBRF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 176654413) is [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is CN(C)C(=O)NCc1cccc(N)c1SNC(=O)NC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The InChIKey is VZFZGZLTFKZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O4S/c1-24(2,3)21(35)38-15-25(4,17-10-8-11-18(13-17)26(27,28)29)32-22(36)33-39-20-16(9-7-12-19(20)30)14-31-23(37)34(5)6/h7-13H,14-15,30H2,1-6H3,(H,31,37)(H2,32,33,36).

What are the key properties of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 569.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 176654413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).