methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate

C50H74N2O6 — CID 123595482

IUPACmethyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C(=O)OC
InChIInChI=1S/C50H74N2O6/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-30-32-34-36-38-40-42-46(53)51-44(3)49(55)58-45(4)48(50(56)57-5)52-47(54)43-41-39-37-35-33-31-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-32,35-38,44-45,48H,6-7,12-13,18-19,24,26,29,33-34,39-43H2,1-5H3,(H,51,53)(H,52,54)/t44-,45+,48-/m0/s1
InChIKeyWTBSRXRSNGMZRM-VVQUBFBXSA-N
MW799.15 g/mol
LogP11.48
Rot. Bonds33

About methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate

methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate (PubChem CID 123595482) has the molecular formula C50H74N2O6 and a molecular weight of 799.15 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate
PubChem CID123595482
Molecular FormulaC50H74N2O6
Molecular Weight799.15 g/mol
Exact Mass798.55
IUPAC Namemethyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C(=O)OC
InChIInChI=1S/C50H74N2O6/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-30-32-34-36-38-40-42-46(53)51-44(3)49(55)58-45(4)48(50(56)57-5)52-47(54)43-41-39-37-35-33-31-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-32,35-38,44-45,48H,6-7,12-13,18-19,24,26,29,33-34,39-43H2,1-5H3,(H,51,53)(H,52,54)/t44-,45+,48-/m0/s1
InChIKeyWTBSRXRSNGMZRM-VVQUBFBXSA-N
XLogP11.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.15
LogP ≤ 511.48
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 (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate with MolForge

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Related Compounds

2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849
3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid
CID 123806616
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572
methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
methyl 2-(pentanoylamino)propanoate
CID 541659
icosa-5,8,11,14,17-pentaenamide
CID 160981167

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate?
The IUPAC name of methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate (CID 123595482) is methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate?
The InChIKey is WTBSRXRSNGMZRM-VVQUBFBXSA-N. The full InChI is InChI=1S/C50H74N2O6/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-30-32-34-36-38-40-42-46(53)51-44(3)49(55)58-45(4)48(50(56)57-5)52-47(54)43-41-39-37-35-33-31-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-32,35-38,44-45,48H,6-7,12-13,18-19,24,26,29,33-34,39-43H2,1-5H3,(H,51,53)(H,52,54)/t44-,45+,48-/m0/s1.
What are the key properties of methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate?
methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate has a molecular weight of 799.15 g/mol, XLogP of 11.48, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate is sourced from PubChem (CID 123595482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).