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

C38H51F5N2O5S — CID 155262726

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

[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155262726) has the molecular formula C38H51F5N2O5S and a molecular weight of 742.89 g/mol. Its IUPAC name is [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• PubChem CID: 155262726
• Molecular Formula: C38H51F5N2O5S
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.34
• IUPAC Name: [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCCCC(F)(F)CCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(OC(F)(F)F)c1
• InChI: InChI=1S/C38H51F5N2O5S/c1-7-8-9-12-25-13-16-28(31(21-25)50-38(41,42)43)29-22-26-14-15-27(23-30(26)49-32(29)46)51-20-11-18-37(39,40)17-10-19-48-33(47)36(6,35(4,5)45)24-34(2,3)44/h13-16,21-23H,7-12,17-20,24,44-45H2,1-6H3
• InChIKey: KZEDHMZKOQQEJZ-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 155262726) is [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

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

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

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

The InChIKey is KZEDHMZKOQQEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51F5N2O5S/c1-7-8-9-12-25-13-16-28(31(21-25)50-38(41,42)43)29-22-26-14-15-27(23-30(26)49-32(29)46)51-20-11-18-37(39,40)17-10-19-48-33(47)36(6,35(4,5)45)24-34(2,3)44/h13-16,21-23H,7-12,17-20,24,44-45H2,1-6H3.

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

[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 742.89 g/mol, XLogP of 9.79, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155262726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).