(2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate

C19H25N6O10P — CID 118423955

IUPAC(2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate
SMILESCN(CCC(=O)ON1C(=O)C=CC1=O)P(=O)(CCOCCN=[N+]=[N-])CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H25N6O10P/c1-23(9-6-18(30)34-24-14(26)2-3-15(24)27)36(32,13-11-33-10-8-21-22-20)12-7-19(31)35-25-16(28)4-5-17(25)29/h2-3H,4-13H2,1H3
InChIKeyWQGMYNQZGLAIOU-UHFFFAOYSA-N
MW528.42 g/mol
LogP0.29
Rot. Bonds15

About (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate

(2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate (PubChem CID 118423955) has the molecular formula C19H25N6O10P and a molecular weight of 528.42 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate
PubChem CID118423955
Molecular FormulaC19H25N6O10P
Molecular Weight528.42 g/mol
Exact Mass528.14
IUPAC Name(2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate
SMILESCN(CCC(=O)ON1C(=O)C=CC1=O)P(=O)(CCOCCN=[N+]=[N-])CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H25N6O10P/c1-23(9-6-18(30)34-24-14(26)2-3-15(24)27)36(32,13-11-33-10-8-21-22-20)12-7-19(31)35-25-16(28)4-5-17(25)29/h2-3H,4-13H2,1H3
InChIKeyWQGMYNQZGLAIOU-UHFFFAOYSA-N
XLogP0.29
TPSA205.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate (CID 118423955) is (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate is CN(CCC(=O)ON1C(=O)C=CC1=O)P(=O)(CCOCCN=[N+]=[N-])CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate?
The InChIKey is WQGMYNQZGLAIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N6O10P/c1-23(9-6-18(30)34-24-14(26)2-3-15(24)27)36(32,13-11-33-10-8-21-22-20)12-7-19(31)35-25-16(28)4-5-17(25)29/h2-3H,4-13H2,1H3.
What are the key properties of (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate?
(2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate has a molecular weight of 528.42 g/mol, XLogP of 0.29, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate is sourced from PubChem (CID 118423955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).