6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate

C17H32N4O6 — CID 160722960

IUPAC6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
SMILESCC(=O)NCCCCC([15NH][13CH3])C(N)=O.[13CH3]CC(=O)ON1C(=O)CCC1=O.[13CH4]
InChIInChI=1S/C9H19N3O2.C7H9NO4.CH4/c1-7(13)12-6-4-3-5-8(11-2)9(10)14;1-2-7(11)12-8-5(9)3-4-6(8)10;/h8,11H,3-6H2,1-2H3,(H2,10,14)(H,12,13);2-4H2,1H3;1H4/i2+1,11+1;2*1+1
InChIKeyRTIMVXHAIBONEB-CCTIUVBDSA-N
MW392.44 g/mol
LogP0.01
Rot. Bonds9

About 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate

6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate (PubChem CID 160722960) has the molecular formula C17H32N4O6 and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate.

Molecular Properties

Compound Name6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
PubChem CID160722960
Molecular FormulaC17H32N4O6
Molecular Weight392.44 g/mol
Exact Mass392.24
IUPAC Name6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
SMILESCC(=O)NCCCCC([15NH][13CH3])C(N)=O.[13CH3]CC(=O)ON1C(=O)CCC1=O.[13CH4]
InChIInChI=1S/C9H19N3O2.C7H9NO4.CH4/c1-7(13)12-6-4-3-5-8(11-2)9(10)14;1-2-7(11)12-8-5(9)3-4-6(8)10;/h8,11H,3-6H2,1-2H3,(H2,10,14)(H,12,13);2-4H2,1H3;1H4/i2+1,11+1;2*1+1
InChIKeyRTIMVXHAIBONEB-CCTIUVBDSA-N
XLogP0.01
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.01
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-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
CID 135251395
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
CID 135251379
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
CID 139424652
2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate
CID 159583984
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
N-(5-aminopentyl)acetamide;(2,5-dioxopyrrolidin-1-yl) acetate;pentane-1,5-diamine
CID 161410533
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
N-(5-acetamido-6-hydroxyhexyl)acetamide;2,6-diaminohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 161076807
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate?
The IUPAC name of 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate (CID 160722960) is 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate.
What is the SMILES notation for 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate?
The canonical SMILES for 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate is CC(=O)NCCCCC([15NH][13CH3])C(N)=O.[13CH3]CC(=O)ON1C(=O)CCC1=O.[13CH4].
What is the InChIKey of 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate?
The InChIKey is RTIMVXHAIBONEB-CCTIUVBDSA-N. The full InChI is InChI=1S/C9H19N3O2.C7H9NO4.CH4/c1-7(13)12-6-4-3-5-8(11-2)9(10)14;1-2-7(11)12-8-5(9)3-4-6(8)10;/h8,11H,3-6H2,1-2H3,(H2,10,14)(H,12,13);2-4H2,1H3;1H4/i2+1,11+1;2*1+1.
What are the key properties of 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate?
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate has a molecular weight of 392.44 g/mol, XLogP of 0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate is sourced from PubChem (CID 160722960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).