4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid

C24H38N2O4 — CID 10574062

IUPAC4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)23(29)25-20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyHZNFKPKILMIXOF-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.93
Rot. Bonds14

About 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid

4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 10574062) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID10574062
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)23(29)25-20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyHZNFKPKILMIXOF-UHFFFAOYSA-N
XLogP4.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid (CID 10574062) is 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)C(CCC(=O)O)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is HZNFKPKILMIXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)23(29)25-20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid?
4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 418.58 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10574062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).