bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate

C23H32N2O11 — CID 58862831

IUPACbis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
SMILESC=COCCCOC(=O)CCC(NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OCCCOC=C
InChIInChI=1S/C23H32N2O11/c1-3-32-13-5-15-34-21(29)11-7-17(23(31)35-16-6-14-33-4-2)24-18(26)8-12-22(30)36-25-19(27)9-10-20(25)28/h3-4,17H,1-2,5-16H2,(H,24,26)
InChIKeyJGEHQJLSFMQSCP-UHFFFAOYSA-N
MW512.51 g/mol
LogP0.83
Rot. Bonds19

About bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate

bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate (PubChem CID 58862831) has the molecular formula C23H32N2O11 and a molecular weight of 512.51 g/mol. Its IUPAC name is bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namebis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
PubChem CID58862831
Molecular FormulaC23H32N2O11
Molecular Weight512.51 g/mol
Exact Mass512.20
IUPAC Namebis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
SMILESC=COCCCOC(=O)CCC(NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OCCCOC=C
InChIInChI=1S/C23H32N2O11/c1-3-32-13-5-15-34-21(29)11-7-17(23(31)35-16-6-14-33-4-2)24-18(26)8-12-22(30)36-25-19(27)9-10-20(25)28/h3-4,17H,1-2,5-16H2,(H,24,26)
InChIKeyJGEHQJLSFMQSCP-UHFFFAOYSA-N
XLogP0.83
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 58862845
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate
CID 59821431
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 142732287
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate
CID 121354388
methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate
CID 88773797
benzyl N-[2-[[5-(ethenoxymethylamino)-1-(3-ethenoxypropylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate;bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate;4-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate;9H-fluoren-9-ylmethyl N-[1,5-bis(3-ethenoxypropylamino)-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[bis[2-(3-ethenoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 157139670

Frequently Asked Questions

What is the IUPAC name of bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
The IUPAC name of bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate (CID 58862831) is bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate.
What is the SMILES notation for bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
The canonical SMILES for bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate is C=COCCCOC(=O)CCC(NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OCCCOC=C.
What is the InChIKey of bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
The InChIKey is JGEHQJLSFMQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O11/c1-3-32-13-5-15-34-21(29)11-7-17(23(31)35-16-6-14-33-4-2)24-18(26)8-12-22(30)36-25-19(27)9-10-20(25)28/h3-4,17H,1-2,5-16H2,(H,24,26).
What are the key properties of bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 512.51 g/mol, XLogP of 0.83, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethenoxypropyl) 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 58862831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).