N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C30H46N2O2S2 — CID 76769351

IUPACN-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC=CC(=O)NCCSSCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C30H46N2O2S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-36-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyFBECTOXFNVDVJQ-UHFFFAOYSA-N
MW530.84 g/mol
LogP7.65
Rot. Bonds22

About N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 76769351) has the molecular formula C30H46N2O2S2 and a molecular weight of 530.84 g/mol. Its IUPAC name is N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID76769351
Molecular FormulaC30H46N2O2S2
Molecular Weight530.84 g/mol
Exact Mass530.30
IUPAC NameN-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC=CC(=O)NCCSSCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C30H46N2O2S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-36-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyFBECTOXFNVDVJQ-UHFFFAOYSA-N
XLogP7.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
2-(2-aminoethyldisulfanyl)ethanamine;(E)-N-[2-(2-aminoethyldisulfanyl)ethyl]but-2-enamide;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide;(E)-but-2-enoyl chloride;tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;tris(carbon dioxide)
CID 158971107
(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-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140612585
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 129202482
ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
CID 123489853
(5Z,8Z,11Z,14Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14-tetraenamide
CID 87921177
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 76769351) is N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC=CC(=O)NCCSSCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is FBECTOXFNVDVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O2S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-36-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 530.84 g/mol, XLogP of 7.65, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 76769351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).