(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate

C23H35N5O7 — CID 118550655

IUPAC(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate
SMILESCC1(CCC(=O)NCCCNC(=O)OC2/C=C\CC(C)(C(=O)ON3C(=O)CCC3=O)CCC2)NN1
InChIInChI=1S/C23H35N5O7/c1-22(20(32)35-28-18(30)8-9-19(28)31)11-3-6-16(7-4-12-22)34-21(33)25-15-5-14-24-17(29)10-13-23(2)26-27-23/h3,6,16,26-27H,4-5,7-15H2,1-2H3,(H,24,29)(H,25,33)/b6-3-
InChIKeyXWUPYDGVTZCTKB-UTCJRWHESA-N
MW493.56 g/mol
LogP0.94
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate (PubChem CID 118550655) has the molecular formula C23H35N5O7 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate
PubChem CID118550655
Molecular FormulaC23H35N5O7
Molecular Weight493.56 g/mol
Exact Mass493.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate
SMILESCC1(CCC(=O)NCCCNC(=O)OC2/C=C\CC(C)(C(=O)ON3C(=O)CCC3=O)CCC2)NN1
InChIInChI=1S/C23H35N5O7/c1-22(20(32)35-28-18(30)8-9-19(28)31)11-3-6-16(7-4-12-22)34-21(33)25-15-5-14-24-17(29)10-13-23(2)26-27-23/h3,6,16,26-27H,4-5,7-15H2,1-2H3,(H,24,29)(H,25,33)/b6-3-
InChIKeyXWUPYDGVTZCTKB-UTCJRWHESA-N
XLogP0.94
TPSA174.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate (CID 118550655) is (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate is CC1(CCC(=O)NCCCNC(=O)OC2/C=C\CC(C)(C(=O)ON3C(=O)CCC3=O)CCC2)NN1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate?
The InChIKey is XWUPYDGVTZCTKB-UTCJRWHESA-N. The full InChI is InChI=1S/C23H35N5O7/c1-22(20(32)35-28-18(30)8-9-19(28)31)11-3-6-16(7-4-12-22)34-21(33)25-15-5-14-24-17(29)10-13-23(2)26-27-23/h3,6,16,26-27H,4-5,7-15H2,1-2H3,(H,24,29)(H,25,33)/b6-3-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate is sourced from PubChem (CID 118550655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).