(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

C31H36F2N8O12S2 — CID 158322065

IUPAC(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
SMILESC=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O.C=C1CCC(=O)N1OC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C20H26FN5O7S2.C11H10FN3O5/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;1-6-2-3-8(16)15(6)20-9(17)5-14-4-7(12)10(18)13-11(14)19/h12H,1-11H2,(H,22,27)(H,23,28)(H,24,31,32);4H,1-3,5H2,(H,13,18,19)
InChIKeyGOYYCVICCVBLQU-UHFFFAOYSA-N
MW814.80 g/mol
LogP-0.68
Rot. Bonds17

About (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

(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 (PubChem CID 158322065) has the molecular formula C31H36F2N8O12S2 and a molecular weight of 814.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158322065
Molecular FormulaC31H36F2N8O12S2
Molecular Weight814.80 g/mol
Exact Mass814.19
IUPAC Name(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
SMILESC=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O.C=C1CCC(=O)N1OC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C20H26FN5O7S2.C11H10FN3O5/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;1-6-2-3-8(16)15(6)20-9(17)5-14-4-7(12)10(18)13-11(14)19/h12H,1-11H2,(H,22,27)(H,23,28)(H,24,31,32);4H,1-3,5H2,(H,13,18,19)
InChIKeyGOYYCVICCVBLQU-UHFFFAOYSA-N
XLogP-0.68
TPSA261.14 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.80
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O.C=C1CCC(=O)N1OC(=O)Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (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?
The InChIKey is GOYYCVICCVBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O7S2.C11H10FN3O5/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;1-6-2-3-8(16)15(6)20-9(17)5-14-4-7(12)10(18)13-11(14)19/h12H,1-11H2,(H,22,27)(H,23,28)(H,24,31,32);4H,1-3,5H2,(H,13,18,19).
What are the key properties of (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?
(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 has a molecular weight of 814.80 g/mol, XLogP of -0.68, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158322065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).