3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid

C14H16N2O14S4 — CID 57138655

IUPAC3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid
SMILESO=C(CC(SSC(CC(=O)On1c(O)ccc1O)S(=O)(=O)O)S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O14S4/c17-7-1-2-8(18)15(7)29-11(21)5-13(33(23,24)25)31-32-14(34(26,27)28)6-12(22)30-16-9(19)3-4-10(16)20/h1-4,13-14,17-20H,5-6H2,(H,23,24,25)(H,26,27,28)
InChIKeyUDOLICGPJNYJGD-UHFFFAOYSA-N
MW564.55 g/mol
LogP-0.69
Rot. Bonds11

About 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid

3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid (PubChem CID 57138655) has the molecular formula C14H16N2O14S4 and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid
PubChem CID57138655
Molecular FormulaC14H16N2O14S4
Molecular Weight564.55 g/mol
Exact Mass563.95
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid
SMILESO=C(CC(SSC(CC(=O)On1c(O)ccc1O)S(=O)(=O)O)S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O14S4/c17-7-1-2-8(18)15(7)29-11(21)5-13(33(23,24)25)31-32-14(34(26,27)28)6-12(22)30-16-9(19)3-4-10(16)20/h1-4,13-14,17-20H,5-6H2,(H,23,24,25)(H,26,27,28)
InChIKeyUDOLICGPJNYJGD-UHFFFAOYSA-N
XLogP-0.69
TPSA252.12 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53955177
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54509190
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
(2,5-Dihydroxypyrrol-1-yl) ethanesulfonate
CID 53676802
(2,5-Dihydroxypyrrol-1-yl) 3-sulfanylidenepropanoate
CID 53765166

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid (CID 57138655) is 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid is O=C(CC(SSC(CC(=O)On1c(O)ccc1O)S(=O)(=O)O)S(=O)(=O)O)On1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid?
The InChIKey is UDOLICGPJNYJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O14S4/c17-7-1-2-8(18)15(7)29-11(21)5-13(33(23,24)25)31-32-14(34(26,27)28)6-12(22)30-16-9(19)3-4-10(16)20/h1-4,13-14,17-20H,5-6H2,(H,23,24,25)(H,26,27,28).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid?
3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid has a molecular weight of 564.55 g/mol, XLogP of -0.69, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 57138655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).