methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate

C41H54N2O6 — CID 67092584

IUPACmethyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC
InChIInChI=1S/C41H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-38(45)42-32-27-26-30-35(40(47)48-3)43-39(46)36-33-37(44)41(2,49-36)34-28-23-22-24-29-34/h5-6,8-9,11-12,14-15,17-18,20-24,28-29,33,35H,4,7,10,13,16,19,25-27,30-32H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyQOEFEVQOOVIGKY-UHFFFAOYSA-N
MW670.89 g/mol
LogP7.81
Rot. Bonds23

About methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate

methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate (PubChem CID 67092584) has the molecular formula C41H54N2O6 and a molecular weight of 670.89 g/mol. Its IUPAC name is methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate
PubChem CID67092584
Molecular FormulaC41H54N2O6
Molecular Weight670.89 g/mol
Exact Mass670.40
IUPAC Namemethyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC
InChIInChI=1S/C41H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-38(45)42-32-27-26-30-35(40(47)48-3)43-39(46)36-33-37(44)41(2,49-36)34-28-23-22-24-29-34/h5-6,8-9,11-12,14-15,17-18,20-24,28-29,33,35H,4,7,10,13,16,19,25-27,30-32H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyQOEFEVQOOVIGKY-UHFFFAOYSA-N
XLogP7.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate with MolForge

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Related Compounds

N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092865
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
CID 58219018
N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092895
N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092953
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
CID 59409971
methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
CID 58219005
2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid
CID 123765118
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 87351477
methyl 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoate
CID 67093954
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
CID 71617928
(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123461309

Frequently Asked Questions

What is the IUPAC name of methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate (CID 67092584) is methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC.
What is the InChIKey of methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate?
The InChIKey is QOEFEVQOOVIGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-38(45)42-32-27-26-30-35(40(47)48-3)43-39(46)36-33-37(44)41(2,49-36)34-28-23-22-24-29-34/h5-6,8-9,11-12,14-15,17-18,20-24,28-29,33,35H,4,7,10,13,16,19,25-27,30-32H2,1-3H3,(H,42,45)(H,43,46).
What are the key properties of methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate?
methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate has a molecular weight of 670.89 g/mol, XLogP of 7.81, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate is sourced from PubChem (CID 67092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).