(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate

C13H14N2O4S2 — CID 153021661

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate
SMILESO=C(CCSSC1=CCC#CC=N1)ON1C(=O)CCC1O
InChIInChI=1S/C13H14N2O4S2/c16-11-5-6-12(17)15(11)19-13(18)7-9-20-21-10-4-2-1-3-8-14-10/h4,8,11,16H,2,5-7,9H2
InChIKeyVCBBUTRGFYMLHY-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.48
Rot. Bonds6

About (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate

(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate (PubChem CID 153021661) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate
PubChem CID153021661
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate
SMILESO=C(CCSSC1=CCC#CC=N1)ON1C(=O)CCC1O
InChIInChI=1S/C13H14N2O4S2/c16-11-5-6-12(17)15(11)19-13(18)7-9-20-21-10-4-2-1-3-8-14-10/h4,8,11,16H,2,5-7,9H2
InChIKeyVCBBUTRGFYMLHY-UHFFFAOYSA-N
XLogP1.48
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-5-oxopyrrolidin-1-yl) 2-iodoacetate
CID 148605388
(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(2-hydroxy-5-oxopyrrolidin-1-yl)propanoate
CID 166715042
[(2S)-2-hydroxy-5-oxopyrrolidin-1-yl] 4-oxobutanoate
CID 89325456
(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[3,5-bis[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]acetate
CID 134502036
(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(butanoylamino)propanoate
CID 129151276
(2,5-dioxopyrrolidin-1-yl) (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
CID 88868762
(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 166696676
(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 123353535
1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 130281860
(2-hydroxy-5-oxopyrrolidin-1-yl) 8-[[2-[2-[2-[2-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]octanoate
CID 129183103
(2-hydroxy-5-oxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 153387061
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
CID 155350859

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate (CID 153021661) is (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate is O=C(CCSSC1=CCC#CC=N1)ON1C(=O)CCC1O.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate?
The InChIKey is VCBBUTRGFYMLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-11-5-6-12(17)15(11)19-13(18)7-9-20-21-10-4-2-1-3-8-14-10/h4,8,11,16H,2,5-7,9H2.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate has a molecular weight of 326.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 3-(1-azacyclohepta-2,7-dien-5-yn-2-yldisulfanyl)propanoate is sourced from PubChem (CID 153021661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).