(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate

C18H24N2O8S4 — CID 90185799

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
SMILESO=C(CCS(=O)(=O)CCCS(=O)(=O)CCCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H24N2O8S4/c21-16-6-7-17(22)20(16)28-18(23)8-14-32(26,27)13-4-12-31(24,25)11-3-10-29-30-15-5-1-2-9-19-15/h1-2,5,9H,3-4,6-8,10-14H2
InChIKeyUDPBXUUOBPSXCR-UHFFFAOYSA-N
MW524.66 g/mol
LogP1.43
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate (PubChem CID 90185799) has the molecular formula C18H24N2O8S4 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
PubChem CID90185799
Molecular FormulaC18H24N2O8S4
Molecular Weight524.66 g/mol
Exact Mass524.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
SMILESO=C(CCS(=O)(=O)CCCS(=O)(=O)CCCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H24N2O8S4/c21-16-6-7-17(22)20(16)28-18(23)8-14-32(26,27)13-4-12-31(24,25)11-3-10-29-30-15-5-1-2-9-19-15/h1-2,5,9H,3-4,6-8,10-14H2
InChIKeyUDPBXUUOBPSXCR-UHFFFAOYSA-N
XLogP1.43
TPSA144.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate (CID 90185799) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate is O=C(CCS(=O)(=O)CCCS(=O)(=O)CCCSSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate?
The InChIKey is UDPBXUUOBPSXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S4/c21-16-6-7-17(22)20(16)28-18(23)8-14-32(26,27)13-4-12-31(24,25)11-3-10-29-30-15-5-1-2-9-19-15/h1-2,5,9H,3-4,6-8,10-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate has a molecular weight of 524.66 g/mol, XLogP of 1.43, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate is sourced from PubChem (CID 90185799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).