1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid

C14H22N2O6S3 — CID 152855934

IUPAC1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESCC1CCC(=O)N1OC(=O)C(CCSSC1CCC=CN1)S(=O)(=O)O
InChIInChI=1S/C14H22N2O6S3/c1-10-5-6-13(17)16(10)22-14(18)11(25(19,20)21)7-9-23-24-12-4-2-3-8-15-12/h3,8,10-12,15H,2,4-7,9H2,1H3,(H,19,20,21)
InChIKeyTWOJMGVZHHCJBC-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.71
Rot. Bonds8

About 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid

1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid (PubChem CID 152855934) has the molecular formula C14H22N2O6S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid
PubChem CID152855934
Molecular FormulaC14H22N2O6S3
Molecular Weight410.54 g/mol
Exact Mass410.06
IUPAC Name1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESCC1CCC(=O)N1OC(=O)C(CCSSC1CCC=CN1)S(=O)(=O)O
InChIInChI=1S/C14H22N2O6S3/c1-10-5-6-13(17)16(10)22-14(18)11(25(19,20)21)7-9-23-24-12-4-2-3-8-15-12/h3,8,10-12,15H,2,4-7,9H2,1H3,(H,19,20,21)
InChIKeyTWOJMGVZHHCJBC-UHFFFAOYSA-N
XLogP1.71
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The IUPAC name of 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid (CID 152855934) is 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid.
What is the SMILES notation for 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The canonical SMILES for 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid is CC1CCC(=O)N1OC(=O)C(CCSSC1CCC=CN1)S(=O)(=O)O.
What is the InChIKey of 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The InChIKey is TWOJMGVZHHCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S3/c1-10-5-6-13(17)16(10)22-14(18)11(25(19,20)21)7-9-23-24-12-4-2-3-8-15-12/h3,8,10-12,15H,2,4-7,9H2,1H3,(H,19,20,21).
What are the key properties of 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid?
1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid has a molecular weight of 410.54 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid is sourced from PubChem (CID 152855934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).