1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C20H33N5O10S — CID 166951071

About 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 166951071) has the molecular formula C20H33N5O10S and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 166951071
• Molecular Formula: C20H33N5O10S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.19
• IUPAC Name: 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: CC(=O)NCCCCC(C(=O)NCCC(=O)NCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)N(C)C
• InChI: InChI=1S/C20H33N5O10S/c1-13(26)21-9-5-4-6-14(24(2)3)19(30)23-10-7-16(27)22-11-8-18(29)35-25-17(28)12-15(20(25)31)36(32,33)34/h14-15H,4-12H2,1-3H3,(H,21,26)(H,22,27)(H,23,30)(H,32,33,34)
• InChIKey: IOGPUAXXDFBGBA-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 208.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 166951071) is 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CC(=O)NCCCCC(C(=O)NCCC(=O)NCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)N(C)C.

What is the InChIKey of 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is IOGPUAXXDFBGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O10S/c1-13(26)21-9-5-4-6-14(24(2)3)19(30)23-10-7-16(27)22-11-8-18(29)35-25-17(28)12-15(20(25)31)36(32,33)34/h14-15H,4-12H2,1-3H3,(H,21,26)(H,22,27)(H,23,30)(H,32,33,34).

What are the key properties of 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 535.58 g/mol, XLogP of -2.29, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]propanoylamino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 166951071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).