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

C20H23N4O9P — CID 118426385

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate
SMILESCN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H23N4O9P/c1-21(9-8-20(31)33-24-18(29)6-7-19(24)30)34(32,12-10-22-14(25)2-3-15(22)26)13-11-23-16(27)4-5-17(23)28/h2-5H,6-13H2,1H3
InChIKeyGPMYGEUHOUQPPC-UHFFFAOYSA-N
MW494.40 g/mol
LogP-0.96
Rot. Bonds11

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

(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate (PubChem CID 118426385) has the molecular formula C20H23N4O9P and a molecular weight of 494.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate
PubChem CID118426385
Molecular FormulaC20H23N4O9P
Molecular Weight494.40 g/mol
Exact Mass494.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate
SMILESCN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H23N4O9P/c1-21(9-8-20(31)33-24-18(29)6-7-19(24)30)34(32,12-10-22-14(25)2-3-15(22)26)13-11-23-16(27)4-5-17(23)28/h2-5H,6-13H2,1H3
InChIKeyGPMYGEUHOUQPPC-UHFFFAOYSA-N
XLogP-0.96
TPSA158.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-hydroxyphosphoryl]ethyl]phosphinic acid
CID 90178635
[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphinic acid
CID 118342136
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
CID 118416522
(2,5-Dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate
CID 118416566
(2,5-Dioxopyrrol-1-yl) 3-[[2-(2-azidoethoxy)ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphoryl]-methylamino]propanoate
CID 118423955
[[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid
CID 118423985
(2,5-Dioxopyrrolidin-1-yl) 3-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]phosphoryl-methylamino]propanoate
CID 118423993
(2,5-Dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
CID 118426424
2-(2,5-Dioxopyrrol-1-yl)ethyl-oxo-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phosphanium
CID 123150805
(2,5-Dioxopyrrolidin-1-yl) 3-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[3-(2,5-dioxopyrrol-1-yl)propyl]phosphoryl]amino]propanoate
CID 159381580

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate (CID 118426385) is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate is CN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate?
The InChIKey is GPMYGEUHOUQPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O9P/c1-21(9-8-20(31)33-24-18(29)6-7-19(24)30)34(32,12-10-22-14(25)2-3-15(22)26)13-11-23-16(27)4-5-17(23)28/h2-5H,6-13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate has a molecular weight of 494.40 g/mol, XLogP of -0.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphoryl-methylamino]propanoate is sourced from PubChem (CID 118426385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).