[3-hydroxy-2-(hydroxymethyl)propyl] 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

C49H65ClN2O8 — CID 67093935

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCC(CO)CO
InChIInChI=1S/C49H65ClN2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-45(55)52-44(47(57)59-38-39(36-53)37-54)25-23-24-35-51-48(58)49(2,3)60-43-33-29-41(30-34-43)46(56)40-27-31-42(50)32-28-40/h5-6,8-9,11-12,14-15,17-18,20-21,27-34,39,44,53-54H,4,7,10,13,16,19,22-26,35-38H2,1-3H3,(H,51,58)(H,52,55)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyONZSNRJPBXTAND-YNUSHXQLSA-N
MW845.52 g/mol
LogP9.12
Rot. Bonds30

About [3-hydroxy-2-(hydroxymethyl)propyl] 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

[3-hydroxy-2-(hydroxymethyl)propyl] 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 (PubChem CID 67093935) has the molecular formula C49H65ClN2O8 and a molecular weight of 845.52 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 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.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 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
PubChem CID67093935
Molecular FormulaC49H65ClN2O8
Molecular Weight845.52 g/mol
Exact Mass844.44
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCC(CO)CO
InChIInChI=1S/C49H65ClN2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-45(55)52-44(47(57)59-38-39(36-53)37-54)25-23-24-35-51-48(58)49(2,3)60-43-33-29-41(30-34-43)46(56)40-27-31-42(50)32-28-40/h5-6,8-9,11-12,14-15,17-18,20-21,27-34,39,44,53-54H,4,7,10,13,16,19,22-26,35-38H2,1-3H3,(H,51,58)(H,52,55)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyONZSNRJPBXTAND-YNUSHXQLSA-N
XLogP9.12
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.52
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-(hydroxymethyl)propyl] 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 with MolForge

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Related Compounds

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
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67093578
N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 75628677
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-hydroxypentyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67094033
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 51347872
methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate
CID 67093814
4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 51031050
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide
CID 118539550
[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90131131
4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 51347560
(5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide
CID 129157171

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 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?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 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 67093935) is [3-hydroxy-2-(hydroxymethyl)propyl] 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.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 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?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 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 is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 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?
The InChIKey is ONZSNRJPBXTAND-YNUSHXQLSA-N. The full InChI is InChI=1S/C49H65ClN2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-45(55)52-44(47(57)59-38-39(36-53)37-54)25-23-24-35-51-48(58)49(2,3)60-43-33-29-41(30-34-43)46(56)40-27-31-42(50)32-28-40/h5-6,8-9,11-12,14-15,17-18,20-21,27-34,39,44,53-54H,4,7,10,13,16,19,22-26,35-38H2,1-3H3,(H,51,58)(H,52,55)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 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?
[3-hydroxy-2-(hydroxymethyl)propyl] 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 has a molecular weight of 845.52 g/mol, XLogP of 9.12, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] 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 is sourced from PubChem (CID 67093935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).