butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid

C36H44F2N3O6PS — CID 87567663

About butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid

butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid (PubChem CID 87567663) has the molecular formula C36H44F2N3O6PS and a molecular weight of 715.80 g/mol. Its IUPAC name is butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid.

Molecular Properties

• Compound Name: butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid
• PubChem CID: 87567663
• Molecular Formula: C36H44F2N3O6PS
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.27
• IUPAC Name: butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid
• SMILES: CCC(C)OP(=O)(O)C(F)(F)c1ccc(CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)NCCCCc2ccccc2)cc1
• InChI: InChI=1S/C36H44F2N3O6PS/c1-5-26(2)47-48(43,44)36(37,38)29-22-20-28(21-23-29)25-32(35(42)39-24-10-9-15-27-13-7-6-8-14-27)40-49(45,46)34-19-12-16-30-31(34)17-11-18-33(30)41(3)4/h6-8,11-14,16-23,26,32,40H,5,9-10,15,24-25H2,1-4H3,(H,39,42)(H,43,44)
• InChIKey: ASKFHMDTKWVKPI-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid?

The IUPAC name of butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid (CID 87567663) is butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid.

What is the SMILES notation for butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid?

The canonical SMILES for butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid is CCC(C)OP(=O)(O)C(F)(F)c1ccc(CC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)NCCCCc2ccccc2)cc1.

What is the InChIKey of butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid?

The InChIKey is ASKFHMDTKWVKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N3O6PS/c1-5-26(2)47-48(43,44)36(37,38)29-22-20-28(21-23-29)25-32(35(42)39-24-10-9-15-27-13-7-6-8-14-27)40-49(45,46)34-19-12-16-30-31(34)17-11-18-33(30)41(3)4/h6-8,11-14,16-23,26,32,40H,5,9-10,15,24-25H2,1-4H3,(H,39,42)(H,43,44).

What are the key properties of butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid?

butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid has a molecular weight of 715.80 g/mol, XLogP of 6.98, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid is sourced from PubChem (CID 87567663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).