(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate

C21H25N4O5PS4 — CID 118423964

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
SMILESO=C(CCNP(=O)(CCSSc1ccccn1)CCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H25N4O5PS4/c26-19-7-8-20(27)25(19)30-21(28)9-12-24-31(29,13-15-32-34-17-5-1-3-10-22-17)14-16-33-35-18-6-2-4-11-23-18/h1-6,10-11H,7-9,12-16H2,(H,24,29)
InChIKeyFVKQAGJPPHIJSA-UHFFFAOYSA-N
MW572.70 g/mol
LogP4.52
Rot. Bonds15

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

(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate (PubChem CID 118423964) has the molecular formula C21H25N4O5PS4 and a molecular weight of 572.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
PubChem CID118423964
Molecular FormulaC21H25N4O5PS4
Molecular Weight572.70 g/mol
Exact Mass572.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
SMILESO=C(CCNP(=O)(CCSSc1ccccn1)CCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H25N4O5PS4/c26-19-7-8-20(27)25(19)30-21(28)9-12-24-31(29,13-15-32-34-17-5-1-3-10-22-17)14-16-33-35-18-6-2-4-11-23-18/h1-6,10-11H,7-9,12-16H2,(H,24,29)
InChIKeyFVKQAGJPPHIJSA-UHFFFAOYSA-N
XLogP4.52
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 54.52
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
CID 90185799
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
CID 157222868
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid
CID 143944782
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;3-hydroxybutan-2-yl carbamate;3-hydroxybutan-2-yl N-[3-(pyridin-2-yldisulfanyl)propanoyl]carbamate;bis(2-methoxy-N-(2-methoxyethyl)ethanamine)
CID 158532726
(2,5-dioxopyrrolidin-1-yl) 5-ethyl-4-pyridin-2-ylsulfanylheptanoate
CID 151107020
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 157347083
(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate
CID 174349677
N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide
CID 159881577
sodium;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonate;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;methane;vanadium
CID 160722095

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate (CID 118423964) is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate is O=C(CCNP(=O)(CCSSc1ccccn1)CCSSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate?
The InChIKey is FVKQAGJPPHIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O5PS4/c26-19-7-8-20(27)25(19)30-21(28)9-12-24-31(29,13-15-32-34-17-5-1-3-10-22-17)14-16-33-35-18-6-2-4-11-23-18/h1-6,10-11H,7-9,12-16H2,(H,24,29).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate has a molecular weight of 572.70 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate is sourced from PubChem (CID 118423964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).