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

C19H24N6O10P+ — CID 118416522

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-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)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C19H24N6O10P/c26-13-1-2-14(27)23(13)11-9-21-36(34,22-10-12-24-15(28)3-4-16(24)29)20-8-7-19(32)35-25(33)17(30)5-6-18(25)31/h1-4,33H,5-12H2,(H3,20,21,22,34)/q+1
InChIKeyYGILROATZVORRL-UHFFFAOYSA-N
MW527.41 g/mol
LogP-2.39
Rot. Bonds13

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

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate (PubChem CID 118416522) has the molecular formula C19H24N6O10P+ and a molecular weight of 527.41 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate
PubChem CID118416522
Molecular FormulaC19H24N6O10P+
Molecular Weight527.41 g/mol
Exact Mass527.13
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-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)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C19H24N6O10P/c26-13-1-2-14(27)23(13)11-9-21-36(34,22-10-12-24-15(28)3-4-16(24)29)20-8-7-19(32)35-25(33)17(30)5-6-18(25)31/h1-4,33H,5-12H2,(H3,20,21,22,34)/q+1
InChIKeyYGILROATZVORRL-UHFFFAOYSA-N
XLogP-2.39
TPSA208.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate (CID 118416522) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-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)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
The InChIKey is YGILROATZVORRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O10P/c26-13-1-2-14(27)23(13)11-9-21-36(34,22-10-12-24-15(28)3-4-16(24)29)20-8-7-19(32)35-25(33)17(30)5-6-18(25)31/h1-4,33H,5-12H2,(H3,20,21,22,34)/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate has a molecular weight of 527.41 g/mol, XLogP of -2.39, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphorylamino]propanoate is sourced from PubChem (CID 118416522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).