(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

C22H28FN5O9S2 — CID 162081691

IUPAC(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
SMILESC=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C22H28FN5O9S2/c1-14-2-5-18(31)28(14)37-20(33)7-4-17(30)25-9-11-39-38-10-8-24-16(29)3-6-19(32)36-13-27-12-15(23)21(34)26-22(27)35/h12H,1-11,13H2,(H,24,29)(H,25,30)(H,26,34,35)
InChIKeyZCKUBGCLZYSAAE-UHFFFAOYSA-N
MW589.62 g/mol
LogP-0.06
Rot. Bonds16

About (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

(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 (PubChem CID 162081691) has the molecular formula C22H28FN5O9S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162081691
Molecular FormulaC22H28FN5O9S2
Molecular Weight589.62 g/mol
Exact Mass589.13
IUPAC Name(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
SMILESC=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C22H28FN5O9S2/c1-14-2-5-18(31)28(14)37-20(33)7-4-17(30)25-9-11-39-38-10-8-24-16(29)3-6-19(32)36-13-27-12-15(23)21(34)26-22(27)35/h12H,1-11,13H2,(H,24,29)(H,25,30)(H,26,34,35)
InChIKeyZCKUBGCLZYSAAE-UHFFFAOYSA-N
XLogP-0.06
TPSA185.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC(=O)N1OC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (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?
The InChIKey is ZCKUBGCLZYSAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O9S2/c1-14-2-5-18(31)28(14)37-20(33)7-4-17(30)25-9-11-39-38-10-8-24-16(29)3-6-19(32)36-13-27-12-15(23)21(34)26-22(27)35/h12H,1-11,13H2,(H,24,29)(H,25,30)(H,26,34,35).
What are the key properties of (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?
(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 has a molecular weight of 589.62 g/mol, XLogP of -0.06, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162081691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).