(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate

C19H23N6O9P — CID 118426424

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
SMILESO=C(CCNP(=O)(NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H23N6O9P/c26-13-1-2-14(27)23(13)11-9-21-35(33,22-10-12-24-15(28)3-4-16(24)29)20-8-7-19(32)34-25-17(30)5-6-18(25)31/h1-4H,5-12H2,(H3,20,21,22,33)
InChIKeyVTAFBWCPHVXCOR-UHFFFAOYSA-N
MW510.40 g/mol
LogP-2.29
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate (PubChem CID 118426424) has the molecular formula C19H23N6O9P and a molecular weight of 510.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
PubChem CID118426424
Molecular FormulaC19H23N6O9P
Molecular Weight510.40 g/mol
Exact Mass510.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
SMILESO=C(CCNP(=O)(NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H23N6O9P/c26-13-1-2-14(27)23(13)11-9-21-35(33,22-10-12-24-15(28)3-4-16(24)29)20-8-7-19(32)34-25-17(30)5-6-18(25)31/h1-4H,5-12H2,(H3,20,21,22,33)
InChIKeyVTAFBWCPHVXCOR-UHFFFAOYSA-N
XLogP-2.29
TPSA191.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
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

Mal-GGG-Bal-NHS ester
CID 57945503
(2,5-Dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate
CID 88897196
(2,5-Dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 89369343
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
CID 118416522
[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
(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)ethyl]phosphoryl-methylamino]propanoate
CID 118426385
[[3-(2,5-Dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid
CID 118426452
(2,5-Dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate
CID 118426492
[[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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate (CID 118426424) is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate is O=C(CCNP(=O)(NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
The InChIKey is VTAFBWCPHVXCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N6O9P/c26-13-1-2-14(27)23(13)11-9-21-35(33,22-10-12-24-15(28)3-4-16(24)29)20-8-7-19(32)34-25-17(30)5-6-18(25)31/h1-4H,5-12H2,(H3,20,21,22,33).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate has a molecular weight of 510.40 g/mol, XLogP of -2.29, 13 rotatable bonds, 3 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)ethylamino]phosphorylamino]propanoate is sourced from PubChem (CID 118426424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).