1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C17H28N4O9S — CID 162702211

IUPAC1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCN(C)C(CCC[13CH2]N[13C]([13CH3])=O)C(=O)[15NH]CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C17H28N4O9S/c1-11(22)18-8-5-4-6-12(20(2)3)16(25)19-9-7-15(24)30-21-14(23)10-13(17(21)26)31(27,28)29/h12-13H,4-10H2,1-3H3,(H,18,22)(H,19,25)(H,27,28,29)/i1+1,8+1,11+1,19+1
InChIKeyKMUHZQQCZDGELA-WFRNWJIBSA-N
MW468.47 g/mol
LogP-1.80
Rot. Bonds12

About 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 162702211) has the molecular formula C17H28N4O9S and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID162702211
Molecular FormulaC17H28N4O9S
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Name1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCN(C)C(CCC[13CH2]N[13C]([13CH3])=O)C(=O)[15NH]CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C17H28N4O9S/c1-11(22)18-8-5-4-6-12(20(2)3)16(25)19-9-7-15(24)30-21-14(23)10-13(17(21)26)31(27,28)29/h12-13H,4-10H2,1-3H3,(H,18,22)(H,19,25)(H,27,28,29)/i1+1,8+1,11+1,19+1
InChIKeyKMUHZQQCZDGELA-WFRNWJIBSA-N
XLogP-1.80
TPSA179.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid with MolForge

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Related Compounds

1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 166951071
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
CID 135251379
(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate
CID 163547039
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
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
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
(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-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 168738459
CID 171042206
CID 171042206
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
CID 166950871

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 162702211) is 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CN(C)C(CCC[13CH2]N[13C]([13CH3])=O)C(=O)[15NH]CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is KMUHZQQCZDGELA-WFRNWJIBSA-N. The full InChI is InChI=1S/C17H28N4O9S/c1-11(22)18-8-5-4-6-12(20(2)3)16(25)19-9-7-15(24)30-21-14(23)10-13(17(21)26)31(27,28)29/h12-13H,4-10H2,1-3H3,(H,18,22)(H,19,25)(H,27,28,29)/i1+1,8+1,11+1,19+1.
What are the key properties of 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 468.47 g/mol, XLogP of -1.80, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 162702211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).