(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate

C15H18N2O4S2 — CID 174349677

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate
SMILESCCCc1ccnc(SSCCC(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C15H18N2O4S2/c1-2-3-11-6-8-16-12(10-11)23-22-9-7-15(20)21-17-13(18)4-5-14(17)19/h6,8,10H,2-5,7,9H2,1H3
InChIKeyIAYQLCAOHGQIIR-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.77
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate (PubChem CID 174349677) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate
PubChem CID174349677
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate
SMILESCCCc1ccnc(SSCCC(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C15H18N2O4S2/c1-2-3-11-6-8-16-12(10-11)23-22-9-7-15(20)21-17-13(18)4-5-14(17)19/h6,8,10H,2-5,7,9H2,1H3
InChIKeyIAYQLCAOHGQIIR-UHFFFAOYSA-N
XLogP2.77
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
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': '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) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
(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) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
CID 90193619
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(2,5-dioxopyrrolidin-1-yl) 5-ethyl-4-pyridin-2-ylsulfanylheptanoate
CID 151107020
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
disodium;[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-pyridinyl]-4-pyridinyl]methanesulfonate;2-(4-methanidyl-2-pyridinyl)-4-methylpyridine;ruthenium;[2-[4-(sulfonatomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate
CID 58079219
(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) 3-(4-methoxyphenyl)propanoate
CID 15690079

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate (CID 174349677) is (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate is CCCc1ccnc(SSCCC(=O)ON2C(=O)CCC2=O)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate?
The InChIKey is IAYQLCAOHGQIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-2-3-11-6-8-16-12(10-11)23-22-9-7-15(20)21-17-13(18)4-5-14(17)19/h6,8,10H,2-5,7,9H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate has a molecular weight of 354.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate is sourced from PubChem (CID 174349677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).