6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid

C20H28N2O6 — CID 5159834

IUPAC6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C20H28N2O6/c23-17(24)7-3-1-5-13-21-19(27)15-9-11-16(12-10-15)20(28)22-14-6-2-4-8-18(25)26/h9-12H,1-8,13-14H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)
InChIKeyXSDMYDIROCZZIK-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.44
Rot. Bonds14

About 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid

6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid (PubChem CID 5159834) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
PubChem CID5159834
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C20H28N2O6/c23-17(24)7-3-1-5-13-21-19(27)15-9-11-16(12-10-15)20(28)22-14-6-2-4-8-18(25)26/h9-12H,1-8,13-14H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)
InChIKeyXSDMYDIROCZZIK-UHFFFAOYSA-N
XLogP2.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid (CID 5159834) is 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
The InChIKey is XSDMYDIROCZZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c23-17(24)7-3-1-5-13-21-19(27)15-9-11-16(12-10-15)20(28)22-14-6-2-4-8-18(25)26/h9-12H,1-8,13-14H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26).
What are the key properties of 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.44, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 5159834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).