(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate

C18H21N2O6PS2 — CID 134318739

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate
SMILESC#CP(=O)(Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)OCCSSC(C)C
InChIInChI=1S/C18H21N2O6PS2/c1-4-27(24,25-11-12-28-29-13(2)3)19-15-7-5-14(6-8-15)18(23)26-20-16(21)9-10-17(20)22/h1,5-8,13H,9-12H2,2-3H3,(H,19,24)
InChIKeyRIJUOTFANYAJNH-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.91
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate (PubChem CID 134318739) has the molecular formula C18H21N2O6PS2 and a molecular weight of 456.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate
PubChem CID134318739
Molecular FormulaC18H21N2O6PS2
Molecular Weight456.48 g/mol
Exact Mass456.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate
SMILESC#CP(=O)(Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)OCCSSC(C)C
InChIInChI=1S/C18H21N2O6PS2/c1-4-27(24,25-11-12-28-29-13(2)3)19-15-7-5-14(6-8-15)18(23)26-20-16(21)9-10-17(20)22/h1,5-8,13H,9-12H2,2-3H3,(H,19,24)
InChIKeyRIJUOTFANYAJNH-UHFFFAOYSA-N
XLogP3.91
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
CID 138971401
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 130350593
bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
CID 131717889

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate (CID 134318739) is (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate is C#CP(=O)(Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)OCCSSC(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate?
The InChIKey is RIJUOTFANYAJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O6PS2/c1-4-27(24,25-11-12-28-29-13(2)3)19-15-7-5-14(6-8-15)18(23)26-20-16(21)9-10-17(20)22/h1,5-8,13H,9-12H2,2-3H3,(H,19,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate has a molecular weight of 456.48 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate is sourced from PubChem (CID 134318739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).