(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate

C19H28N2O7 — CID 11257972

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCCCCCOCC1CCC=CO1
InChIInChI=1S/C19H28N2O7/c22-16(7-10-19(25)28-21-17(23)8-9-18(21)24)20-11-3-1-4-12-26-14-15-6-2-5-13-27-15/h5,13,15H,1-4,6-12,14H2,(H,20,22)
InChIKeyQTEGDPMPYJBHEE-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.37
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate (PubChem CID 11257972) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate
PubChem CID11257972
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCCCCCOCC1CCC=CO1
InChIInChI=1S/C19H28N2O7/c22-16(7-10-19(25)28-21-17(23)8-9-18(21)24)20-11-3-1-4-12-26-14-15-6-2-5-13-27-15/h5,13,15H,1-4,6-12,14H2,(H,20,22)
InChIKeyQTEGDPMPYJBHEE-UHFFFAOYSA-N
XLogP1.37
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate
CID 10166245
(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
CID 118440608
(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[3-[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoylamino]octanoate
CID 118440512
(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]pentanoate
CID 20779685
(2-hydroxy-5-oxopyrrolidin-1-yl) 8-[[2-[2-[2-[2-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]octanoate
CID 129183103
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 126961765
N,N'-bis[4-(oxiran-2-ylmethoxy)butyl]nonanediamide
CID 88622123
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(8-formamidooctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 135199706
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
CID 101206729
(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate
CID 118440292

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate (CID 11257972) is (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate is O=C(CCC(=O)ON1C(=O)CCC1=O)NCCCCCOCC1CCC=CO1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate?
The InChIKey is QTEGDPMPYJBHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7/c22-16(7-10-19(25)28-21-17(23)8-9-18(21)24)20-11-3-1-4-12-26-14-15-6-2-5-13-27-15/h5,13,15H,1-4,6-12,14H2,(H,20,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate has a molecular weight of 396.44 g/mol, XLogP of 1.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate is sourced from PubChem (CID 11257972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).