[2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate

C24H37N3O3 — CID 74386742

IUPAC[2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C24H37N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)30-23(29)21-27(2)24(25)26/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-21H2,1-2H3,(H3,25,26)
InChIKeyXEJSGMSEEYIETD-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.80
Rot. Bonds15

About [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate

[2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 74386742) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate
PubChem CID74386742
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name[2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C24H37N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)30-23(29)21-27(2)24(25)26/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-21H2,1-2H3,(H3,25,26)
InChIKeyXEJSGMSEEYIETD-UHFFFAOYSA-N
XLogP4.80
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71465585
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium
CID 118562748
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
icosa-5,8,11,14,17-pentaenamide
CID 160981167
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698
carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 174605194

Frequently Asked Questions

What is the IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate (CID 74386742) is [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate is [H]/N=C(\N)N(C)CC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate?
The InChIKey is XEJSGMSEEYIETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)30-23(29)21-27(2)24(25)26/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-21H2,1-2H3,(H3,25,26).
What are the key properties of [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate?
[2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 415.58 g/mol, XLogP of 4.80, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamimidoyl(methyl)amino]acetyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 74386742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).