(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate

C53H88N4O12 — CID 157110629

IUPAC(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
SMILESO=C(CCCCCCCCCC(=O)NCCCCCCCC(=O)CCCCCCCCC(=O)ON1C(=O)CCC1=O)CCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C53H88N4O12/c58-44(31-21-11-4-6-15-25-35-47(61)55-43-29-19-9-17-27-37-53(67)69-57-50(64)40-41-51(57)65)30-20-10-2-1-3-14-24-34-46(60)54-42-28-18-8-13-23-33-45(59)32-22-12-5-7-16-26-36-52(66)68-56-48(62)38-39-49(56)63/h1-43H2,(H,54,60)(H,55,61)
InChIKeyDEQIMNDHZWUCSD-UHFFFAOYSA-N
MW973.30 g/mol
LogP10.01
Rot. Bonds46

About (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate

(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate (PubChem CID 157110629) has the molecular formula C53H88N4O12 and a molecular weight of 973.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
PubChem CID157110629
Molecular FormulaC53H88N4O12
Molecular Weight973.30 g/mol
Exact Mass972.64
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
SMILESO=C(CCCCCCCCCC(=O)NCCCCCCCC(=O)CCCCCCCCC(=O)ON1C(=O)CCC1=O)CCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C53H88N4O12/c58-44(31-21-11-4-6-15-25-35-47(61)55-43-29-19-9-17-27-37-53(67)69-57-50(64)40-41-51(57)65)30-20-10-2-1-3-14-24-34-46(60)54-42-28-18-8-13-23-33-45(59)32-22-12-5-7-16-26-36-52(66)68-56-48(62)38-39-49(56)63/h1-43H2,(H,54,60)(H,55,61)
InChIKeyDEQIMNDHZWUCSD-UHFFFAOYSA-N
XLogP10.01
TPSA219.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.30
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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) 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) 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) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673
(2,5-dioxopyrrolidin-1-yl) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426
(2,5-dioxopyrrolidin-1-yl) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(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
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
CID 101206729
(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-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoate;8-[3-[3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoic acid;8-[8-[3-[3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid
CID 159358371

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate?
The IUPAC name of (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) is (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate is O=C(CCCCCCCCCC(=O)NCCCCCCCC(=O)CCCCCCCCC(=O)ON1C(=O)CCC1=O)CCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate?
The InChIKey is DEQIMNDHZWUCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88N4O12/c58-44(31-21-11-4-6-15-25-35-47(61)55-43-29-19-9-17-27-37-53(67)69-57-50(64)40-41-51(57)65)30-20-10-2-1-3-14-24-34-46(60)54-42-28-18-8-13-23-33-45(59)32-22-12-5-7-16-26-36-52(66)68-56-48(62)38-39-49(56)63/h1-43H2,(H,54,60)(H,55,61).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate?
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate has a molecular weight of 973.30 g/mol, XLogP of 10.01, 46 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate is sourced from PubChem (CID 157110629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).