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

C24H37N3O8 — CID 143320996

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate
SMILESCN(CCCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C24H37N3O8/c1-23(2,22(33)35-27-20(31)10-11-21(27)32)13-17-34-24(3,4)12-14-25-18(29)8-6-15-26(5)19(30)9-7-16-28/h7,9,16H,6,8,10-15,17H2,1-5H3,(H,25,29)/b9-7-
InChIKeyLZUGKCHEJSGIJS-CLFYSBASSA-N
MW495.57 g/mol
LogP1.31
Rot. Bonds15

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

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate (PubChem CID 143320996) has the molecular formula C24H37N3O8 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate
PubChem CID143320996
Molecular FormulaC24H37N3O8
Molecular Weight495.57 g/mol
Exact Mass495.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate
SMILESCN(CCCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C24H37N3O8/c1-23(2,22(33)35-27-20(31)10-11-21(27)32)13-17-34-24(3,4)12-14-25-18(29)8-6-15-26(5)19(30)9-7-16-28/h7,9,16H,6,8,10-15,17H2,1-5H3,(H,25,29)/b9-7-
InChIKeyLZUGKCHEJSGIJS-CLFYSBASSA-N
XLogP1.31
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 51.31
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-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate (CID 143320996) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate is CN(CCCC(=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-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate?
The InChIKey is LZUGKCHEJSGIJS-CLFYSBASSA-N. The full InChI is InChI=1S/C24H37N3O8/c1-23(2,22(33)35-27-20(31)10-11-21(27)32)13-17-34-24(3,4)12-14-25-18(29)8-6-15-26(5)19(30)9-7-16-28/h7,9,16H,6,8,10-15,17H2,1-5H3,(H,25,29)/b9-7-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate has a molecular weight of 495.57 g/mol, XLogP of 1.31, 15 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-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate is sourced from PubChem (CID 143320996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).