[[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid

C27H39F2N2O11P — CID 123780701

IUPAC[[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C27H39F2N2O11P/c1-25(2,11-14-39-18-24(35)42-31-22(33)9-10-23(31)34)40-15-12-26(3,4)41-16-13-30-21(32)17-19-5-7-20(8-6-19)27(28,29)43(36,37)38/h5-10,33-34H,11-18H2,1-4H3,(H,30,32)(H2,36,37,38)
InChIKeyIDJLLUBJGLFHJM-UHFFFAOYSA-N
MW636.58 g/mol
LogP2.83
Rot. Bonds18

About [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 123780701) has the molecular formula C27H39F2N2O11P and a molecular weight of 636.58 g/mol. Its IUPAC name is [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID123780701
Molecular FormulaC27H39F2N2O11P
Molecular Weight636.58 g/mol
Exact Mass636.23
IUPAC Name[[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C27H39F2N2O11P/c1-25(2,11-14-39-18-24(35)42-31-22(33)9-10-23(31)34)40-15-12-26(3,4)41-16-13-30-21(32)17-19-5-7-20(8-6-19)27(28,29)43(36,37)38/h5-10,33-34H,11-18H2,1-4H3,(H,30,32)(H2,36,37,38)
InChIKeyIDJLLUBJGLFHJM-UHFFFAOYSA-N
XLogP2.83
TPSA186.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.58
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid (CID 123780701) is [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid is CC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IDJLLUBJGLFHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2N2O11P/c1-25(2,11-14-39-18-24(35)42-31-22(33)9-10-23(31)34)40-15-12-26(3,4)41-16-13-30-21(32)17-19-5-7-20(8-6-19)27(28,29)43(36,37)38/h5-10,33-34H,11-18H2,1-4H3,(H,30,32)(H2,36,37,38).
What are the key properties of [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 636.58 g/mol, XLogP of 2.83, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-[4-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 123780701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).