4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid

C33H50N4O4 — CID 123519386

IUPAC4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(CNC(=O)C=CC(=O)O)N1CCNCC1
InChIInChI=1S/C33H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-28-30(37-26-24-34-25-27-37)29-36-32(39)22-23-33(40)41/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,30,34H,2,5,8,11,14,17,20-21,24-29H2,1H3,(H,35,38)(H,36,39)(H,40,41)
InChIKeyICPUUWOHDREWBK-UHFFFAOYSA-N
MW566.79 g/mol
LogP4.61
Rot. Bonds21

About 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid

4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 123519386) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid
PubChem CID123519386
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
IUPAC Name4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(CNC(=O)C=CC(=O)O)N1CCNCC1
InChIInChI=1S/C33H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-28-30(37-26-24-34-25-27-37)29-36-32(39)22-23-33(40)41/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,30,34H,2,5,8,11,14,17,20-21,24-29H2,1H3,(H,35,38)(H,36,39)(H,40,41)
InChIKeyICPUUWOHDREWBK-UHFFFAOYSA-N
XLogP4.61
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.79
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092953
(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 129202482
methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate
CID 67311419
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
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(3-amino-2-hydroxypropyl)docosa-4,7,10,13,16,19-hexaenamide
CID 118722772
(E)-but-2-enedioic acid;1-propan-2-ylpiperazine
CID 70108433
(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
N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 76769351
4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 123896576
piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate
CID 123262993
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid (CID 123519386) is 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(CNC(=O)C=CC(=O)O)N1CCNCC1.
What is the InChIKey of 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ICPUUWOHDREWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-28-30(37-26-24-34-25-27-37)29-36-32(39)22-23-33(40)41/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,30,34H,2,5,8,11,14,17,20-21,24-29H2,1H3,(H,35,38)(H,36,39)(H,40,41).
What are the key properties of 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid?
4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 566.79 g/mol, XLogP of 4.61, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123519386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).