1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C14H16N2O14S4 — CID 54156562

About 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54156562) has the molecular formula C14H16N2O14S4 and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 54156562
• Molecular Formula: C14H16N2O14S4
• Molecular Weight: 564.55 g/mol
• Exact Mass: 563.95
• IUPAC Name: 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(CCSSCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h5-6,17-18,21-22H,1-4H2,(H,23,24,25)(H,26,27,28)
• InChIKey: OLLXRCMPAZQJJP-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 252.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54156562) is 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCSSCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is OLLXRCMPAZQJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h5-6,17-18,21-22H,1-4H2,(H,23,24,25)(H,26,27,28).

What are the key properties of 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 564.55 g/mol, XLogP of -0.62, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54156562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).