3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid

C14H16N2O14S4 — CID 57129339

About 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid

3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid (PubChem CID 57129339) has the molecular formula C14H16N2O14S4 and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
• PubChem CID: 57129339
• Molecular Formula: C14H16N2O14S4
• Molecular Weight: 564.55 g/mol
• Exact Mass: 563.95
• IUPAC Name: 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
• SMILES: O=C(O)CC(SSC(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
• InChI: InChI=1S/C14H16N2O14S4/c17-7-1-2-8(18)15(7)13(5-11(21)22,33(25,26)27)31-32-14(6-12(23)24,34(28,29)30)16-9(19)3-4-10(16)20/h1-4,17-20H,5-6H2,(H,21,22)(H,23,24)(H,25,26,27)(H,28,29,30)
• InChIKey: CAJUVDSEEMKMGF-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 274.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?

The IUPAC name of 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid (CID 57129339) is 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid.

What is the SMILES notation for 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?

The canonical SMILES for 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid is O=C(O)CC(SSC(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O.

What is the InChIKey of 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?

The InChIKey is CAJUVDSEEMKMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O14S4/c17-7-1-2-8(18)15(7)13(5-11(21)22,33(25,26)27)31-32-14(6-12(23)24,34(28,29)30)16-9(19)3-4-10(16)20/h1-4,17-20H,5-6H2,(H,21,22)(H,23,24)(H,25,26,27)(H,28,29,30).

What are the key properties of 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid?

3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid has a molecular weight of 564.55 g/mol, XLogP of 0.14, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid is sourced from PubChem (CID 57129339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).