15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide

C34H65N3O3 — CID 163051108

IUPAC15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide
SMILESCCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCC=CCCCCCCCC(C)C
InChIInChI=1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)
InChIKeyZMEIKLBAVVAOTG-UHFFFAOYSA-N
MW563.91 g/mol
LogP7.96
Rot. Bonds27

About 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide

15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide (PubChem CID 163051108) has the molecular formula C34H65N3O3 and a molecular weight of 563.91 g/mol. Its IUPAC name is 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide.

Molecular Properties

Compound Name15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide
PubChem CID163051108
Molecular FormulaC34H65N3O3
Molecular Weight563.91 g/mol
Exact Mass563.50
IUPAC Name15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide
SMILESCCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCC=CCCCCCCCC(C)C
InChIInChI=1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)
InChIKeyZMEIKLBAVVAOTG-UHFFFAOYSA-N
XLogP7.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.91
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide?
The IUPAC name of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide (CID 163051108) is 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide.
What is the SMILES notation for 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide?
The canonical SMILES for 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide is CCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCC=CCCCCCCCC(C)C.
What is the InChIKey of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide?
The InChIKey is ZMEIKLBAVVAOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40).
What are the key properties of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide?
15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide has a molecular weight of 563.91 g/mol, XLogP of 7.96, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide is sourced from PubChem (CID 163051108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).