[[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid

C17H19F2N2O8P — CID 123495278

IUPAC[[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(CC(=O)On1c(O)ccc1O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C17H19F2N2O8P/c1-10(8-16(25)29-21-14(23)6-7-15(21)24)20-13(22)9-11-2-4-12(5-3-11)17(18,19)30(26,27)28/h2-7,10,23-24H,8-9H2,1H3,(H,20,22)(H2,26,27,28)
InChIKeyFNHVWVXEEBRUQM-UHFFFAOYSA-N
MW448.32 g/mol
LogP1.22
Rot. Bonds8

About [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 123495278) has the molecular formula C17H19F2N2O8P and a molecular weight of 448.32 g/mol. Its IUPAC name is [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID123495278
Molecular FormulaC17H19F2N2O8P
Molecular Weight448.32 g/mol
Exact Mass448.08
IUPAC Name[[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(CC(=O)On1c(O)ccc1O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C17H19F2N2O8P/c1-10(8-16(25)29-21-14(23)6-7-15(21)24)20-13(22)9-11-2-4-12(5-3-11)17(18,19)30(26,27)28/h2-7,10,23-24H,8-9H2,1H3,(H,20,22)(H2,26,27,28)
InChIKeyFNHVWVXEEBRUQM-UHFFFAOYSA-N
XLogP1.22
TPSA158.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2,5-Dihydroxypyrrol-1-yl) 6-[[3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 90736181
(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 90945593
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91126543
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 91480917
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-benzoylbenzoyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 91488381
[[4-[2-[2-[2-[2-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
CID 123245400
[[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
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
CID 54558484

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid (CID 123495278) is [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid is CC(CC(=O)On1c(O)ccc1O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is FNHVWVXEEBRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N2O8P/c1-10(8-16(25)29-21-14(23)6-7-15(21)24)20-13(22)9-11-2-4-12(5-3-11)17(18,19)30(26,27)28/h2-7,10,23-24H,8-9H2,1H3,(H,20,22)(H2,26,27,28).
What are the key properties of [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 448.32 g/mol, XLogP of 1.22, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 123495278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).