[2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C37H43F11N2O8S — CID 155262691

About [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

[2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155262691) has the molecular formula C37H43F11N2O8S and a molecular weight of 884.80 g/mol. Its IUPAC name is [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• PubChem CID: 155262691
• Molecular Formula: C37H43F11N2O8S
• Molecular Weight: 884.80 g/mol
• Exact Mass: 884.26
• IUPAC Name: [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(OC(F)(F)F)c1
• InChI: InChI=1S/C37H43F11N2O8S/c1-7-8-9-10-21-11-14-24(27(15-21)55-35(42,43)44)25-16-22-12-13-23(17-26(22)54-28(25)51)59-20-34(40,41)57-37(47,48)58-36(45,46)56-33(38,39)19-53-29(52)32(6,31(4,5)50)18-30(2,3)49/h11-17H,7-10,18-20,49-50H2,1-6H3
• InChIKey: YDWPKJOVMFLMNC-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 145.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.80
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The IUPAC name of [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 155262691) is [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

What is the SMILES notation for [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The canonical SMILES for [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(SCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(OC(F)(F)F)c1.

What is the InChIKey of [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The InChIKey is YDWPKJOVMFLMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F11N2O8S/c1-7-8-9-10-21-11-14-24(27(15-21)55-35(42,43)44)25-16-22-12-13-23(17-26(22)54-28(25)51)59-20-34(40,41)57-37(47,48)58-36(45,46)56-33(38,39)19-53-29(52)32(6,31(4,5)50)18-30(2,3)49/h11-17H,7-10,18-20,49-50H2,1-6H3.

What are the key properties of [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

[2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 884.80 g/mol, XLogP of 9.93, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155262691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).