(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate

C16H17N5O6S2 — CID 10365912

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)CCC2=O)c(O)c1
InChIInChI=1S/C16H17N5O6S2/c17-20-19-10-1-2-11(12(22)9-10)16(26)18-6-8-29-28-7-5-15(25)27-21-13(23)3-4-14(21)24/h1-2,9,22H,3-8H2,(H,18,26)
InChIKeyNZQKESJXQKCMQS-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.44
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate (PubChem CID 10365912) has the molecular formula C16H17N5O6S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate
PubChem CID10365912
Molecular FormulaC16H17N5O6S2
Molecular Weight439.48 g/mol
Exact Mass439.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)CCC2=O)c(O)c1
InChIInChI=1S/C16H17N5O6S2/c17-20-19-10-1-2-11(12(22)9-10)16(26)18-6-8-29-28-7-5-15(25)27-21-13(23)3-4-14(21)24/h1-2,9,22H,3-8H2,(H,18,26)
InChIKeyNZQKESJXQKCMQS-UHFFFAOYSA-N
XLogP2.44
TPSA161.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 3035982
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 158500835
4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
CID 58150420
4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 158036367
(2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate
CID 159264268
(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate
CID 71336701
1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid
CID 174236114
disodium;1-[3-[[4-[5-(azanidylidenemethylideneamino)-2-nitrophenyl]-4-oxobutyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;1-[7-(4-azido-2-nitrophenyl)heptanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;1-[(5-azido-2-nitrophenyl)methoxy]pyrrolidine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 163914791
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoate
CID 58473285
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate
CID 134455246
(2,5-dioxopyrrolidin-1-yl) 3-[(4-azido-2-oxobutyl)amino]propanoate
CID 154963897
(2,5-dioxopyrrolidin-1-yl) 3-(4-azidophenyl)prop-2-enoate
CID 71330676

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate (CID 10365912) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate is [N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)CCC2=O)c(O)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate?
The InChIKey is NZQKESJXQKCMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S2/c17-20-19-10-1-2-11(12(22)9-10)16(26)18-6-8-29-28-7-5-15(25)27-21-13(23)3-4-14(21)24/h1-2,9,22H,3-8H2,(H,18,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate has a molecular weight of 439.48 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate is sourced from PubChem (CID 10365912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).