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

C19H24FN5O8S2 — CID 138748067

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C19H24FN5O8S2/c20-12-11-24(19(32)23-18(12)31)8-5-14(27)22-7-10-35-34-9-6-21-13(26)1-4-17(30)33-25-15(28)2-3-16(25)29/h11H,1-10H2,(H,21,26)(H,22,27)(H,23,31,32)
InChIKeyONEZTQJBKCOUJS-UHFFFAOYSA-N
MW533.56 g/mol
LogP-0.93
Rot. Bonds14

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

(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate (PubChem CID 138748067) has the molecular formula C19H24FN5O8S2 and a molecular weight of 533.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
PubChem CID138748067
Molecular FormulaC19H24FN5O8S2
Molecular Weight533.56 g/mol
Exact Mass533.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C19H24FN5O8S2/c20-12-11-24(19(32)23-18(12)31)8-5-14(27)22-7-10-35-34-9-6-21-13(26)1-4-17(30)33-25-15(28)2-3-16(25)29/h11H,1-10H2,(H,21,26)(H,22,27)(H,23,31,32)
InChIKeyONEZTQJBKCOUJS-UHFFFAOYSA-N
XLogP-0.93
TPSA176.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate (CID 138748067) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is O=C(CCC(=O)ON1C(=O)CCC1=O)NCCSSCCNC(=O)CCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
The InChIKey is ONEZTQJBKCOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O8S2/c20-12-11-24(19(32)23-18(12)31)8-5-14(27)22-7-10-35-34-9-6-21-13(26)1-4-17(30)33-25-15(28)2-3-16(25)29/h11H,1-10H2,(H,21,26)(H,22,27)(H,23,31,32).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate has a molecular weight of 533.56 g/mol, XLogP of -0.93, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 138748067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).