[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid

C13H18N4O9P+ — CID 118416554

IUPAC[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid
SMILESO=C(CCNP(=O)(O)NCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C13H17N4O9P/c18-9-1-2-10(19)16(9)8-7-15-27(24,25)14-6-5-13(22)26-17(23)11(20)3-4-12(17)21/h1-2,23H,3-8H2,(H2-,14,15,24,25)/p+1
InChIKeyHTLXQLDZIFLOBB-UHFFFAOYSA-O
MW405.28 g/mol
LogP-1.91
Rot. Bonds9

About [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid

[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid (PubChem CID 118416554) has the molecular formula C13H18N4O9P+ and a molecular weight of 405.28 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid
PubChem CID118416554
Molecular FormulaC13H18N4O9P+
Molecular Weight405.28 g/mol
Exact Mass405.08
IUPAC Name[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid
SMILESO=C(CCNP(=O)(O)NCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C13H17N4O9P/c18-9-1-2-10(19)16(9)8-7-15-27(24,25)14-6-5-13(22)26-17(23)11(20)3-4-12(17)21/h1-2,23H,3-8H2,(H2-,14,15,24,25)/p+1
InChIKeyHTLXQLDZIFLOBB-UHFFFAOYSA-O
XLogP-1.91
TPSA179.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Mal-GGG-Bal-NHS ester
CID 57945503
(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
[[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-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
CID 118426424
[[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid
CID 118426452
[[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
CID 134451504
[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid
CID 138606231
[[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-nitrosophosphinic acid
CID 166716068
N-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]phosphonamidic acid
CID 159381577
(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-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid?
The IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid (CID 118416554) is [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid.
What is the SMILES notation for [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid?
The canonical SMILES for [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid is O=C(CCNP(=O)(O)NCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid?
The InChIKey is HTLXQLDZIFLOBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N4O9P/c18-9-1-2-10(19)16(9)8-7-15-27(24,25)14-6-5-13(22)26-17(23)11(20)3-4-12(17)21/h1-2,23H,3-8H2,(H2-,14,15,24,25)/p+1.
What are the key properties of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid?
[2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid has a molecular weight of 405.28 g/mol, XLogP of -1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrol-1-yl)ethylamino]-[[3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)oxy-3-oxopropyl]amino]phosphinic acid is sourced from PubChem (CID 118416554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).