[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate

C38H56N4O7 — CID 67110692

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(CCNC(=O)c1c[n+]([O-])c(C)cn1)C(=O)OCC(CO)CO
InChIInChI=1S/C38H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(45)39-25-23-34(38(47)49-31-33(29-43)30-44)24-26-40-37(46)35-28-42(48)32(2)27-41-35/h4-5,7-8,10-11,13-14,16-17,19-20,27-28,33-34,43-44H,3,6,9,12,15,18,21-26,29-31H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyWCWFTZPYPPYIIC-UHFFFAOYSA-N
MW680.89 g/mol
LogP4.89
Rot. Bonds26

About [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate

[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate (PubChem CID 67110692) has the molecular formula C38H56N4O7 and a molecular weight of 680.89 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate
PubChem CID67110692
Molecular FormulaC38H56N4O7
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(CCNC(=O)c1c[n+]([O-])c(C)cn1)C(=O)OCC(CO)CO
InChIInChI=1S/C38H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(45)39-25-23-34(38(47)49-31-33(29-43)30-44)24-26-40-37(46)35-28-42(48)32(2)27-41-35/h4-5,7-8,10-11,13-14,16-17,19-20,27-28,33-34,43-44H,3,6,9,12,15,18,21-26,29-31H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyWCWFTZPYPPYIIC-UHFFFAOYSA-N
XLogP4.89
TPSA164.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.89
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid
CID 123298917
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
(5E,8E,11E,14E,17E)-N-[6-hydroxy-5-(hydroxymethyl)hexyl]icosa-5,8,11,14,17-pentaenamide
CID 178188600
methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate
CID 123318213
methyl (E)-4-[[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypentyl]amino]-4-oxobut-2-enoate
CID 87351263
N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
CID 123694479
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123821068
N-[2-(2-aminoethylamino)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 139676066
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
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
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate (CID 67110692) is [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(CCNC(=O)c1c[n+]([O-])c(C)cn1)C(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate?
The InChIKey is WCWFTZPYPPYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(45)39-25-23-34(38(47)49-31-33(29-43)30-44)24-26-40-37(46)35-28-42(48)32(2)27-41-35/h4-5,7-8,10-11,13-14,16-17,19-20,27-28,33-34,43-44H,3,6,9,12,15,18,21-26,29-31H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate?
[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate has a molecular weight of 680.89 g/mol, XLogP of 4.89, 26 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] 2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-4-[(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)amino]butanoate is sourced from PubChem (CID 67110692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).