(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid

C26H45N3O8S3 — CID 143944782

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid
SMILESCC.CCOC(C)(C)CCN.CSOCCCC(=O)O.O=C(CCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O4S2.C7H17NO.C5H10O3S.C2H6/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9;1-4-9-7(2,3)5-6-8;1-9-8-4-2-3-5(6)7;1-2/h1-3,7H,4-6,8H2;4-6,8H2,1-3H3;2-4H2,1H3,(H,6,7);1-2H3
InChIKeyVSQLHNPRPGEEEN-UHFFFAOYSA-N
MW623.86 g/mol
LogP5.14
Rot. Bonds15

About (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid

(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid (PubChem CID 143944782) has the molecular formula C26H45N3O8S3 and a molecular weight of 623.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid
PubChem CID143944782
Molecular FormulaC26H45N3O8S3
Molecular Weight623.86 g/mol
Exact Mass623.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid
SMILESCC.CCOC(C)(C)CCN.CSOCCCC(=O)O.O=C(CCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O4S2.C7H17NO.C5H10O3S.C2H6/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9;1-4-9-7(2,3)5-6-8;1-9-8-4-2-3-5(6)7;1-2/h1-3,7H,4-6,8H2;4-6,8H2,1-3H3;2-4H2,1H3,(H,6,7);1-2H3
InChIKeyVSQLHNPRPGEEEN-UHFFFAOYSA-N
XLogP5.14
TPSA158.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
CID 90185799
(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate
CID 174349677
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
(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
CID 158024967
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
(2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one
CID 160620133
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid (CID 143944782) is (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid is CC.CCOC(C)(C)CCN.CSOCCCC(=O)O.O=C(CCSSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid?
The InChIKey is VSQLHNPRPGEEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2.C7H17NO.C5H10O3S.C2H6/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9;1-4-9-7(2,3)5-6-8;1-9-8-4-2-3-5(6)7;1-2/h1-3,7H,4-6,8H2;4-6,8H2,1-3H3;2-4H2,1H3,(H,6,7);1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid?
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid has a molecular weight of 623.86 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;ethane;3-ethoxy-3-methylbutan-1-amine;4-methylsulfanyloxybutanoic acid is sourced from PubChem (CID 143944782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).