(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate

C16H26N4O6 — CID 135251395

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
SMILESCC(=O)N[13CH2]CCCC([15NH][13CH3])C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H26N4O6/c1-11(21)18-9-4-3-5-12(17-2)16(25)19-10-8-15(24)26-20-13(22)6-7-14(20)23/h12,17H,3-10H2,1-2H3,(H,18,21)(H,19,25)/i2+1,9+1,17+1
InChIKeyNAXDINCNJNELRH-KLNUKJBJSA-N
MW373.38 g/mol
LogP-1.01
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate (PubChem CID 135251395) has the molecular formula C16H26N4O6 and a molecular weight of 373.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
PubChem CID135251395
Molecular FormulaC16H26N4O6
Molecular Weight373.38 g/mol
Exact Mass373.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
SMILESCC(=O)N[13CH2]CCCC([15NH][13CH3])C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H26N4O6/c1-11(21)18-9-4-3-5-12(17-2)16(25)19-10-8-15(24)26-20-13(22)6-7-14(20)23/h12,17H,3-10H2,1-2H3,(H,18,21)(H,19,25)/i2+1,9+1,17+1
InChIKeyNAXDINCNJNELRH-KLNUKJBJSA-N
XLogP-1.01
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
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) 3-[[6-acetamido-2-(methylamino)hexanoyl]amino]propanoate
CID 135254373
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
CID 135251379
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
CID 160722960
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-acetamidoethyl)piperazin-1-yl]propanoate
CID 121346305
7-acetamido-N-methyl-2-(methylamino)heptanamide
CID 129308900
(2,5-dioxopyrrolidin-1-yl) 2-[2-(5-methylhexylamino)-2-oxoethoxy]acetate
CID 88864820
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
N-(5-aminopentyl)acetamide;(2,5-dioxopyrrolidin-1-yl) acetate;pentane-1,5-diamine
CID 161410533
1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate (CID 135251395) is (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate is CC(=O)N[13CH2]CCCC([15NH][13CH3])C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate?
The InChIKey is NAXDINCNJNELRH-KLNUKJBJSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-11(21)18-9-4-3-5-12(17-2)16(25)19-10-8-15(24)26-20-13(22)6-7-14(20)23/h12,17H,3-10H2,1-2H3,(H,18,21)(H,19,25)/i2+1,9+1,17+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate has a molecular weight of 373.38 g/mol, XLogP of -1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate is sourced from PubChem (CID 135251395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).