(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate

C19H30N4O8 — CID 89119031

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
SMILESCC(=O)NC(CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO
InChIInChI=1S/C19H30N4O8/c1-13(25)22-14(19(30)21-11-12-24)6-7-15(26)20-10-4-2-3-5-18(29)31-23-16(27)8-9-17(23)28/h14,24H,2-12H2,1H3,(H,20,26)(H,21,30)(H,22,25)
InChIKeyDLZYPUBJGSIBOG-UHFFFAOYSA-N
MW442.47 g/mol
LogP-1.34
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate (PubChem CID 89119031) has the molecular formula C19H30N4O8 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
PubChem CID89119031
Molecular FormulaC19H30N4O8
Molecular Weight442.47 g/mol
Exact Mass442.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
SMILESCC(=O)NC(CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO
InChIInChI=1S/C19H30N4O8/c1-13(25)22-14(19(30)21-11-12-24)6-7-15(26)20-10-4-2-3-5-18(29)31-23-16(27)8-9-17(23)28/h14,24H,2-12H2,1H3,(H,20,26)(H,21,30)(H,22,25)
InChIKeyDLZYPUBJGSIBOG-UHFFFAOYSA-N
XLogP-1.34
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate with MolForge

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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) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
CID 118013662
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 176727055
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
CID 135251395
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-(methylamino)hexanoyl]amino]propanoate
CID 135254373
(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-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 164830245
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 175889401
(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) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426
(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) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate (CID 89119031) is (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate is CC(=O)NC(CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate?
The InChIKey is DLZYPUBJGSIBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O8/c1-13(25)22-14(19(30)21-11-12-24)6-7-15(26)20-10-4-2-3-5-18(29)31-23-16(27)8-9-17(23)28/h14,24H,2-12H2,1H3,(H,20,26)(H,21,30)(H,22,25).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate has a molecular weight of 442.47 g/mol, XLogP of -1.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate is sourced from PubChem (CID 89119031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).