(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate

C20H26FN5O7S2 — CID 158322067

IUPAC(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
SMILESC=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C20H26FN5O7S2/c1-13-2-4-17(29)26(13)33-18(30)5-3-15(27)22-7-10-34-35-11-8-23-16(28)6-9-25-12-14(21)19(31)24-20(25)32/h12H,1-11H2,(H,22,27)(H,23,28)(H,24,31,32)
InChIKeyKKSNRDJYIQMHEF-UHFFFAOYSA-N
MW531.59 g/mol
LogP0.05
Rot. Bonds14

About (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate

(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate (PubChem CID 158322067) has the molecular formula C20H26FN5O7S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
PubChem CID158322067
Molecular FormulaC20H26FN5O7S2
Molecular Weight531.59 g/mol
Exact Mass531.13
IUPAC Name(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
SMILESC=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C20H26FN5O7S2/c1-13-2-4-17(29)26(13)33-18(30)5-3-15(27)22-7-10-34-35-11-8-23-16(28)6-9-25-12-14(21)19(31)24-20(25)32/h12H,1-11H2,(H,22,27)(H,23,28)(H,24,31,32)
InChIKeyKKSNRDJYIQMHEF-UHFFFAOYSA-N
XLogP0.05
TPSA159.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
CID 138748067
(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
CID 138748358
(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
CID 162081691
(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
CID 161410878
(2-Methylidene-5-oxopyrrolidin-1-yl) 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate;(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
CID 158322065

Frequently Asked Questions

What is the IUPAC name of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The IUPAC name of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate (CID 158322067) is (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The canonical SMILES for (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is C=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The InChIKey is KKSNRDJYIQMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O7S2/c1-13-2-4-17(29)26(13)33-18(30)5-3-15(27)22-7-10-34-35-11-8-23-16(28)6-9-25-12-14(21)19(31)24-20(25)32/h12H,1-11H2,(H,22,27)(H,23,28)(H,24,31,32).
What are the key properties of (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
(2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate has a molecular weight of 531.59 g/mol, XLogP of 0.05, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-5-oxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 158322067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).