1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C18H20N2O18S2 — CID 20695363

About 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 20695363) has the molecular formula C18H20N2O18S2 and a molecular weight of 616.49 g/mol. Its IUPAC name is 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 20695363
• Molecular Formula: C18H20N2O18S2
• Molecular Weight: 616.49 g/mol
• Exact Mass: 616.02
• IUPAC Name: 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: O=C(CCC(=O)ON1C(=O)CC(SOOO)C1=O)OCCOC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
• InChI: InChI=1S/C18H20N2O18S2/c21-11-7-9(39-38-37-29)17(27)19(11)35-15(25)3-1-13(23)33-5-6-34-14(24)2-4-16(26)36-20-12(22)8-10(18(20)28)40(30,31)32/h9-10,29H,1-8H2,(H,30,31,32)
• InChIKey: BVCDPKMWGJPSAC-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 273.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 20695363) is 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCC(=O)ON1C(=O)CC(SOOO)C1=O)OCCOC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.

What is the InChIKey of 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is BVCDPKMWGJPSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O18S2/c21-11-7-9(39-38-37-29)17(27)19(11)35-15(25)3-1-13(23)33-5-6-34-14(24)2-4-16(26)36-20-12(22)8-10(18(20)28)40(30,31)32/h9-10,29H,1-8H2,(H,30,31,32).

What are the key properties of 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 616.49 g/mol, XLogP of -2.24, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 20695363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).