(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate

C17H28N4O6 — CID 135251379

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
SMILESCN(C)C(CCC[13CH2]N[13C]([13CH3])=O)C(=O)[15NH]CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H28N4O6/c1-12(22)18-10-5-4-6-13(20(2)3)17(26)19-11-9-16(25)27-21-14(23)7-8-15(21)24/h13H,4-11H2,1-3H3,(H,18,22)(H,19,26)/i1+1,10+1,12+1,19+1
InChIKeyJPGALBVHHIQRBF-MTTKSKLXSA-N
MW388.40 g/mol
LogP-0.66
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate (PubChem CID 135251379) has the molecular formula C17H28N4O6 and a molecular weight of 388.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
PubChem CID135251379
Molecular FormulaC17H28N4O6
Molecular Weight388.40 g/mol
Exact Mass388.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
SMILESCN(C)C(CCC[13CH2]N[13C]([13CH3])=O)C(=O)[15NH]CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H28N4O6/c1-12(22)18-10-5-4-6-13(20(2)3)17(26)19-11-9-16(25)27-21-14(23)7-8-15(21)24/h13H,4-11H2,1-3H3,(H,18,22)(H,19,26)/i1+1,10+1,12+1,19+1
InChIKeyJPGALBVHHIQRBF-MTTKSKLXSA-N
XLogP-0.66
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate with MolForge

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Related Compounds

1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-(methylamino)hexanoyl]amino]propanoate
CID 135254373
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
CID 135251395
1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 166951071
3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
CID 153498673
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
CID 160722960
(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate
CID 163547039
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
CID 166950871
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-acetamidoethyl)piperazin-1-yl]propanoate
CID 121346305
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide
CID 157202604

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate (CID 135251379) is (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate is CN(C)C(CCC[13CH2]N[13C]([13CH3])=O)C(=O)[15NH]CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate?
The InChIKey is JPGALBVHHIQRBF-MTTKSKLXSA-N. The full InChI is InChI=1S/C17H28N4O6/c1-12(22)18-10-5-4-6-13(20(2)3)17(26)19-11-9-16(25)27-21-14(23)7-8-15(21)24/h13H,4-11H2,1-3H3,(H,18,22)(H,19,26)/i1+1,10+1,12+1,19+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate has a molecular weight of 388.40 g/mol, XLogP of -0.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate is sourced from PubChem (CID 135251379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).