(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid

C30H45N3O4 — CID 129202482

IUPAC(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C30H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26-24-31-25-27-33-29(35)22-23-30(36)37/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,31H,2,5,8,11,14,17,20-21,24-27H2,1H3,(H,32,34)(H,33,35)(H,36,37)/b4-3?,7-6?,10-9?,13-12?,16-15?,19-18?,23-22+
InChIKeyPFEIEJMMMBTJGT-VATAASCOSA-N
MW511.71 g/mol
LogP4.93
Rot. Bonds22

About (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 129202482) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID129202482
Molecular FormulaC30H45N3O4
Molecular Weight511.71 g/mol
Exact Mass511.34
IUPAC Name(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C30H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26-24-31-25-27-33-29(35)22-23-30(36)37/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,31H,2,5,8,11,14,17,20-21,24-27H2,1H3,(H,32,34)(H,33,35)(H,36,37)/b4-3?,7-6?,10-9?,13-12?,16-15?,19-18?,23-22+
InChIKeyPFEIEJMMMBTJGT-VATAASCOSA-N
XLogP4.93
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(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
N-[2-(2-aminoethylamino)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 139676066
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123821068
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
(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277455
N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 76769351
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348982
(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
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
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid
CID 123519386
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid (CID 129202482) is (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is PFEIEJMMMBTJGT-VATAASCOSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26-24-31-25-27-33-29(35)22-23-30(36)37/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,31H,2,5,8,11,14,17,20-21,24-27H2,1H3,(H,32,34)(H,33,35)(H,36,37)/b4-3?,7-6?,10-9?,13-12?,16-15?,19-18?,23-22+.
What are the key properties of (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 511.71 g/mol, XLogP of 4.93, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129202482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).