[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid

C15H21N4O8P — CID 123172424

IUPAC[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid
SMILESCN(CCC(=O)On1c(O)ccc1O)P(=O)(O)N(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C15H21N4O8P/c1-16(8-7-15(24)27-19-13(22)5-6-14(19)23)28(25,26)17(2)9-10-18-11(20)3-4-12(18)21/h3-6,22-23H,7-10H2,1-2H3,(H,25,26)
InChIKeyGBLVJMRHQVXOEU-UHFFFAOYSA-N
MW416.33 g/mol
LogP-0.87
Rot. Bonds9

About [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid

[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid (PubChem CID 123172424) has the molecular formula C15H21N4O8P and a molecular weight of 416.33 g/mol. Its IUPAC name is [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid.

Molecular Properties

Compound Name[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid
PubChem CID123172424
Molecular FormulaC15H21N4O8P
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid
SMILESCN(CCC(=O)On1c(O)ccc1O)P(=O)(O)N(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C15H21N4O8P/c1-16(8-7-15(24)27-19-13(22)5-6-14(19)23)28(25,26)17(2)9-10-18-11(20)3-4-12(18)21/h3-6,22-23H,7-10H2,1-2H3,(H,25,26)
InChIKeyGBLVJMRHQVXOEU-UHFFFAOYSA-N
XLogP-0.87
TPSA152.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid?
The IUPAC name of [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid (CID 123172424) is [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid.
What is the SMILES notation for [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid?
The canonical SMILES for [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid is CN(CCC(=O)On1c(O)ccc1O)P(=O)(O)N(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid?
The InChIKey is GBLVJMRHQVXOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O8P/c1-16(8-7-15(24)27-19-13(22)5-6-14(19)23)28(25,26)17(2)9-10-18-11(20)3-4-12(18)21/h3-6,22-23H,7-10H2,1-2H3,(H,25,26).
What are the key properties of [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid?
[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid has a molecular weight of 416.33 g/mol, XLogP of -0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid is sourced from PubChem (CID 123172424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).