(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate

C21H35N3O8S — CID 163547039

IUPAC(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate
SMILESCC(=O)NCCCCC(C(=O)CCCCCC(=O)ON1C(=O)CC(S(C)(=O)=O)C1=O)N(C)C
InChIInChI=1S/C21H35N3O8S/c1-15(25)22-13-9-8-10-16(23(2)3)17(26)11-6-5-7-12-20(28)32-24-19(27)14-18(21(24)29)33(4,30)31/h16,18H,5-14H2,1-4H3,(H,22,25)
InChIKeyZLWVBIUYELVMTF-UHFFFAOYSA-N
MW489.59 g/mol
LogP0.37
Rot. Bonds15

About (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate

(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate (PubChem CID 163547039) has the molecular formula C21H35N3O8S and a molecular weight of 489.59 g/mol. Its IUPAC name is (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate.

Molecular Properties

Compound Name(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate
PubChem CID163547039
Molecular FormulaC21H35N3O8S
Molecular Weight489.59 g/mol
Exact Mass489.21
IUPAC Name(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate
SMILESCC(=O)NCCCCC(C(=O)CCCCCC(=O)ON1C(=O)CC(S(C)(=O)=O)C1=O)N(C)C
InChIInChI=1S/C21H35N3O8S/c1-15(25)22-13-9-8-10-16(23(2)3)17(26)11-6-5-7-12-20(28)32-24-19(27)14-18(21(24)29)33(4,30)31/h16,18H,5-14H2,1-4H3,(H,22,25)
InChIKeyZLWVBIUYELVMTF-UHFFFAOYSA-N
XLogP0.37
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211
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
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
CID 171042206
CID 171042206
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
(3S)-1-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 124582728
1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 71571498
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 168738459

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate?
The IUPAC name of (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate (CID 163547039) is (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate.
What is the SMILES notation for (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate?
The canonical SMILES for (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate is CC(=O)NCCCCC(C(=O)CCCCCC(=O)ON1C(=O)CC(S(C)(=O)=O)C1=O)N(C)C.
What is the InChIKey of (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate?
The InChIKey is ZLWVBIUYELVMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O8S/c1-15(25)22-13-9-8-10-16(23(2)3)17(26)11-6-5-7-12-20(28)32-24-19(27)14-18(21(24)29)33(4,30)31/h16,18H,5-14H2,1-4H3,(H,22,25).
What are the key properties of (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate?
(3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate has a molecular weight of 489.59 g/mol, XLogP of 0.37, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 12-acetamido-8-(dimethylamino)-7-oxododecanoate is sourced from PubChem (CID 163547039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).