methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate

C41H60N2O5 — CID 67093709

IUPACmethyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(NC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)OC
InChIInChI=1S/C41H60N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-38(44)42-33-36(39(45)47-6)43-40(46)41(4,5)30-26-31-48-37-32-34(2)28-29-35(37)3/h8-9,11-12,14-15,17-18,20-21,23-24,28-29,32,36H,7,10,13,16,19,22,25-27,30-31,33H2,1-6H3,(H,42,44)(H,43,46)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-
InChIKeySWWVQKYPNSNGSJ-MMRRFZAGSA-N
MW660.94 g/mol
LogP8.74
Rot. Bonds24

About methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate

methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate (PubChem CID 67093709) has the molecular formula C41H60N2O5 and a molecular weight of 660.94 g/mol. Its IUPAC name is methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
PubChem CID67093709
Molecular FormulaC41H60N2O5
Molecular Weight660.94 g/mol
Exact Mass660.45
IUPAC Namemethyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(NC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)OC
InChIInChI=1S/C41H60N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-38(44)42-33-36(39(45)47-6)43-40(46)41(4,5)30-26-31-48-37-32-34(2)28-29-35(37)3/h8-9,11-12,14-15,17-18,20-21,23-24,28-29,32,36H,7,10,13,16,19,22,25-27,30-31,33H2,1-6H3,(H,42,44)(H,43,46)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-
InChIKeySWWVQKYPNSNGSJ-MMRRFZAGSA-N
XLogP8.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate with MolForge

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67093867
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N-[2-(diethylamino)ethyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783817
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
CID 54783992
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784218
5-(2,5-dimethylphenoxy)-N-(furan-2-ylmethyl)-2,2-dimethylpentanamide
CID 54783499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
The IUPAC name of methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate (CID 67093709) is methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(NC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)OC.
What is the InChIKey of methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
The InChIKey is SWWVQKYPNSNGSJ-MMRRFZAGSA-N. The full InChI is InChI=1S/C41H60N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-38(44)42-33-36(39(45)47-6)43-40(46)41(4,5)30-26-31-48-37-32-34(2)28-29-35(37)3/h8-9,11-12,14-15,17-18,20-21,23-24,28-29,32,36H,7,10,13,16,19,22,25-27,30-31,33H2,1-6H3,(H,42,44)(H,43,46)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-.
What are the key properties of methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate has a molecular weight of 660.94 g/mol, XLogP of 8.74, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate is sourced from PubChem (CID 67093709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).