6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid

C20H37N3O5 — CID 59079185

IUPAC6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
SMILESCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C20H37N3O5/c1-17(24)21-14-8-2-5-11-18(25)22-15-9-3-6-12-19(26)23-16-10-4-7-13-20(27)28/h2-16H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)
InChIKeyLBIJFNGIKCPINU-UHFFFAOYSA-N
MW399.53 g/mol
LogP2.12
Rot. Bonds18

About 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid

6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid (PubChem CID 59079185) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
PubChem CID59079185
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Name6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
SMILESCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C20H37N3O5/c1-17(24)21-14-8-2-5-11-18(25)22-15-9-3-6-12-19(26)23-16-10-4-7-13-20(27)28/h2-16H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)
InChIKeyLBIJFNGIKCPINU-UHFFFAOYSA-N
XLogP2.12
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-acetamidohexanoic acid;methane
CID 163527023
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
6-[(2-acetamidoacetyl)amino]hexanoic acid
CID 24693828
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
6-acetamido-N-propylhexanamide
CID 60654879
11-(dodecanoylamino)undecanoic acid
CID 4163254
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
5-acetamido-N-butylpentanamide
CID 123729472

Frequently Asked Questions

What is the IUPAC name of 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid?
The IUPAC name of 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid (CID 59079185) is 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid.
What is the SMILES notation for 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid?
The canonical SMILES for 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid is CC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid?
The InChIKey is LBIJFNGIKCPINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-17(24)21-14-8-2-5-11-18(25)22-15-9-3-6-12-19(26)23-16-10-4-7-13-20(27)28/h2-16H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28).
What are the key properties of 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid?
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid has a molecular weight of 399.53 g/mol, XLogP of 2.12, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid is sourced from PubChem (CID 59079185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).