(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate

C23H35N3O8 — CID 134221525

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate
SMILESCN(CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C23H35N3O8/c1-22(2,21(32)34-26-19(30)8-9-20(26)31)12-16-33-23(3,4)11-13-24-17(28)10-14-25(5)18(29)7-6-15-27/h6-7,15H,8-14,16H2,1-5H3,(H,24,28)/b7-6-
InChIKeyYFJGFHQWFBLVJJ-SREVYHEPSA-N
MW481.55 g/mol
LogP0.92
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate (PubChem CID 134221525) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate
PubChem CID134221525
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate
SMILESCN(CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C23H35N3O8/c1-22(2,21(32)34-26-19(30)8-9-20(26)31)12-16-33-23(3,4)11-13-24-17(28)10-14-25(5)18(29)7-6-15-27/h6-7,15H,8-14,16H2,1-5H3,(H,24,28)/b7-6-
InChIKeyYFJGFHQWFBLVJJ-SREVYHEPSA-N
XLogP0.92
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate (CID 134221525) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate is CN(CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate?
The InChIKey is YFJGFHQWFBLVJJ-SREVYHEPSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-22(2,21(32)34-26-19(30)8-9-20(26)31)12-16-33-23(3,4)11-13-24-17(28)10-14-25(5)18(29)7-6-15-27/h6-7,15H,8-14,16H2,1-5H3,(H,24,28)/b7-6-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate has a molecular weight of 481.55 g/mol, XLogP of 0.92, 14 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) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate is sourced from PubChem (CID 134221525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).