(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

C21H26FN5O10S2 — CID 138748358

IUPAC(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
SMILESO=C(CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)NCCSSCCNC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H26FN5O10S2/c22-13-11-26(21(35)25-20(13)34)12-36-18(32)5-1-14(28)23-7-9-38-39-10-8-24-15(29)2-6-19(33)37-27-16(30)3-4-17(27)31/h11H,1-10,12H2,(H,23,28)(H,24,29)(H,25,34,35)
InChIKeyAZADVRSLUJPZIP-UHFFFAOYSA-N
MW591.60 g/mol
LogP-1.04
Rot. Bonds16

About (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

(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 (PubChem CID 138748358) has the molecular formula C21H26FN5O10S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138748358
Molecular FormulaC21H26FN5O10S2
Molecular Weight591.60 g/mol
Exact Mass591.11
IUPAC Name(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
SMILESO=C(CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)NCCSSCCNC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H26FN5O10S2/c22-13-11-26(21(35)25-20(13)34)12-36-18(32)5-1-14(28)23-7-9-38-39-10-8-24-15(29)2-6-19(33)37-27-16(30)3-4-17(27)31/h11H,1-10,12H2,(H,23,28)(H,24,29)(H,25,34,35)
InChIKeyAZADVRSLUJPZIP-UHFFFAOYSA-N
XLogP-1.04
TPSA203.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)NCCSSCCNC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (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?
The InChIKey is AZADVRSLUJPZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O10S2/c22-13-11-26(21(35)25-20(13)34)12-36-18(32)5-1-14(28)23-7-9-38-39-10-8-24-15(29)2-6-19(33)37-27-16(30)3-4-17(27)31/h11H,1-10,12H2,(H,23,28)(H,24,29)(H,25,34,35).
What are the key properties of (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?
(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 has a molecular weight of 591.60 g/mol, XLogP of -1.04, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-[2-[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]ethyldisulfanyl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 138748358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).