1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C14H16N2O14S3 — CID 87844432

IUPAC1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCSCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C14H16N2O14S3/c17-9-5-7(32(23,24)25)13(21)15(9)29-11(19)1-3-31-4-2-12(20)30-16-10(18)6-8(14(16)22)33(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)
InChIKeyCMLPWRQREMXDEO-UHFFFAOYSA-N
MW532.48 g/mol
LogP-2.55
Rot. Bonds10

About 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 87844432) has the molecular formula C14H16N2O14S3 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID87844432
Molecular FormulaC14H16N2O14S3
Molecular Weight532.48 g/mol
Exact Mass531.98
IUPAC Name1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCSCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C14H16N2O14S3/c17-9-5-7(32(23,24)25)13(21)15(9)29-11(19)1-3-31-4-2-12(20)30-16-10(18)6-8(14(16)22)33(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)
InChIKeyCMLPWRQREMXDEO-UHFFFAOYSA-N
XLogP-2.55
TPSA236.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 87844432) is 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCSCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is CMLPWRQREMXDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O14S3/c17-9-5-7(32(23,24)25)13(21)15(9)29-11(19)1-3-31-4-2-12(20)30-16-10(18)6-8(14(16)22)33(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28).
What are the key properties of 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 532.48 g/mol, XLogP of -2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylpropanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 87844432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).