(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate

C19H28FN5O6S2 — CID 161410878

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
SMILESC=C(CCC(=O)NCCSSCCNC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)NC
InChIInChI=1S/C19H28FN5O6S2/c1-13(21-2)3-4-15(26)22-7-9-32-33-10-8-23-16(27)5-6-17(28)31-12-25-11-14(20)18(29)24-19(25)30/h11,21H,1,3-10,12H2,2H3,(H,22,26)(H,23,27)(H,24,29,30)
InChIKeyWBYMWIWRMHJSMH-UHFFFAOYSA-N
MW505.59 g/mol
LogP0.08
Rot. Bonds16

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate (PubChem CID 161410878) has the molecular formula C19H28FN5O6S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
PubChem CID161410878
Molecular FormulaC19H28FN5O6S2
Molecular Weight505.59 g/mol
Exact Mass505.15
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
SMILESC=C(CCC(=O)NCCSSCCNC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)NC
InChIInChI=1S/C19H28FN5O6S2/c1-13(21-2)3-4-15(26)22-7-9-32-33-10-8-23-16(27)5-6-17(28)31-12-25-11-14(20)18(29)24-19(25)30/h11,21H,1,3-10,12H2,2H3,(H,22,26)(H,23,27)(H,24,29,30)
InChIKeyWBYMWIWRMHJSMH-UHFFFAOYSA-N
XLogP0.08
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate (CID 161410878) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is C=C(CCC(=O)NCCSSCCNC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)NC.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The InChIKey is WBYMWIWRMHJSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O6S2/c1-13(21-2)3-4-15(26)22-7-9-32-33-10-8-23-16(27)5-6-17(28)31-12-25-11-14(20)18(29)24-19(25)30/h11,21H,1,3-10,12H2,2H3,(H,22,26)(H,23,27)(H,24,29,30).
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate has a molecular weight of 505.59 g/mol, XLogP of 0.08, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[4-(methylamino)pent-4-enoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 161410878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).