(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate

C15H20N4O6S2 — CID 154664302

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESCNC(=S)NCCSC1CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)C1=O
InChIInChI=1S/C15H20N4O6S2/c1-16-15(26)17-5-7-27-9-8-12(22)18(14(9)24)6-4-13(23)25-19-10(20)2-3-11(19)21/h9H,2-8H2,1H3,(H2,16,17,26)
InChIKeyLQNFEAKDOCESLB-UHFFFAOYSA-N
MW416.48 g/mol
LogP-1.06
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 154664302) has the molecular formula C15H20N4O6S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID154664302
Molecular FormulaC15H20N4O6S2
Molecular Weight416.48 g/mol
Exact Mass416.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESCNC(=S)NCCSC1CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)C1=O
InChIInChI=1S/C15H20N4O6S2/c1-16-15(26)17-5-7-27-9-8-12(22)18(14(9)24)6-4-13(23)25-19-10(20)2-3-11(19)21/h9H,2-8H2,1H3,(H2,16,17,26)
InChIKeyLQNFEAKDOCESLB-UHFFFAOYSA-N
XLogP-1.06
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 145202629
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
CID 121459701
N-cyclopropyl-3-[1-[2-(methylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 171560807
N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
CID 134331982
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-propylsulfanylbutanoate
CID 90193619
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-acetamidoethyl)piperazin-1-yl]propanoate
CID 121346305
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;methanamine;N-methyl-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 158310714
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate (CID 154664302) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate is CNC(=S)NCCSC1CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)C1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is LQNFEAKDOCESLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O6S2/c1-16-15(26)17-5-7-27-9-8-12(22)18(14(9)24)6-4-13(23)25-19-10(20)2-3-11(19)21/h9H,2-8H2,1H3,(H2,16,17,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 416.48 g/mol, XLogP of -1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 154664302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).