4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid

C32H41N3O4 — CID 123896576

IUPAC4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCc1cccc(NC(=O)C=CC(=O)O)n1
InChIInChI=1S/C32H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30(36)33-27-28-22-21-23-29(34-28)35-31(37)25-26-32(38)39/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,25-26H,2,5,8,11,14,17,20,24,27H2,1H3,(H,33,36)(H,38,39)(H,34,35,37)
InChIKeyGDIZUNSUIJKWIQ-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.76
Rot. Bonds19

About 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid

4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid (PubChem CID 123896576) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
PubChem CID123896576
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCc1cccc(NC(=O)C=CC(=O)O)n1
InChIInChI=1S/C32H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30(36)33-27-28-22-21-23-29(34-28)35-31(37)25-26-32(38)39/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,25-26H,2,5,8,11,14,17,20,24,27H2,1H3,(H,33,36)(H,38,39)(H,34,35,37)
InChIKeyGDIZUNSUIJKWIQ-UHFFFAOYSA-N
XLogP6.76
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid (CID 123896576) is 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCc1cccc(NC(=O)C=CC(=O)O)n1.
What is the InChIKey of 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is GDIZUNSUIJKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30(36)33-27-28-22-21-23-29(34-28)35-31(37)25-26-32(38)39/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,25-26H,2,5,8,11,14,17,20,24,27H2,1H3,(H,33,36)(H,38,39)(H,34,35,37).
What are the key properties of 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 531.70 g/mol, XLogP of 6.76, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123896576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).