[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate

C28H48N2O6 — CID 89399915

IUPAC[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate
SMILESCC[C@@H](CNC(=O)/C=C/CCCCCCCOC(C)=O)NC(=O)/C=C/CCCCCCCOC(C)=O
InChIInChI=1S/C28H48N2O6/c1-4-26(30-28(34)20-16-12-8-6-10-14-18-22-36-25(3)32)23-29-27(33)19-15-11-7-5-9-13-17-21-35-24(2)31/h15-16,19-20,26H,4-14,17-18,21-23H2,1-3H3,(H,29,33)(H,30,34)/b19-15+,20-16+/t26-/m0/s1
InChIKeyZQPHEVODSQAACS-NKKOYKISSA-N
MW508.70 g/mol
LogP4.92
Rot. Bonds22

About [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate

[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate (PubChem CID 89399915) has the molecular formula C28H48N2O6 and a molecular weight of 508.70 g/mol. Its IUPAC name is [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate.

Molecular Properties

Compound Name[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate
PubChem CID89399915
Molecular FormulaC28H48N2O6
Molecular Weight508.70 g/mol
Exact Mass508.35
IUPAC Name[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate
SMILESCC[C@@H](CNC(=O)/C=C/CCCCCCCOC(C)=O)NC(=O)/C=C/CCCCCCCOC(C)=O
InChIInChI=1S/C28H48N2O6/c1-4-26(30-28(34)20-16-12-8-6-10-14-18-22-36-25(3)32)23-29-27(33)19-15-11-7-5-9-13-17-21-35-24(2)31/h15-16,19-20,26H,4-14,17-18,21-23H2,1-3H3,(H,29,33)(H,30,34)/b19-15+,20-16+/t26-/m0/s1
InChIKeyZQPHEVODSQAACS-NKKOYKISSA-N
XLogP4.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate with MolForge

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Related Compounds

[(Z,8R)-8-methyldec-6-enyl] acetate
CID 134900865
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-7-methylnon-5-enyl] acetate
CID 170849159
octadec-8-enyl acetate
CID 538134
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-8-enyl] acetate
CID 10014538
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate
CID 132509897

Frequently Asked Questions

What is the IUPAC name of [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate?
The IUPAC name of [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate (CID 89399915) is [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate.
What is the SMILES notation for [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate?
The canonical SMILES for [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate is CC[C@@H](CNC(=O)/C=C/CCCCCCCOC(C)=O)NC(=O)/C=C/CCCCCCCOC(C)=O.
What is the InChIKey of [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate?
The InChIKey is ZQPHEVODSQAACS-NKKOYKISSA-N. The full InChI is InChI=1S/C28H48N2O6/c1-4-26(30-28(34)20-16-12-8-6-10-14-18-22-36-25(3)32)23-29-27(33)19-15-11-7-5-9-13-17-21-35-24(2)31/h15-16,19-20,26H,4-14,17-18,21-23H2,1-3H3,(H,29,33)(H,30,34)/b19-15+,20-16+/t26-/m0/s1.
What are the key properties of [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate?
[(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate has a molecular weight of 508.70 g/mol, XLogP of 4.92, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-10-[[(2S)-2-[[(E)-10-acetyloxydec-2-enoyl]amino]butyl]amino]-10-oxodec-8-enyl] acetate is sourced from PubChem (CID 89399915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).