ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate

C27H44N2O3S2 — CID 123489853

IUPACethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)OCC
InChIInChI=1S/C27H44N2O3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-22-24-33-34-25-23-29-27(31)32-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyYLODXVKBJPBXSR-UHFFFAOYSA-N
MW508.79 g/mol
LogP7.15
Rot. Bonds21

About ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate

ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate (PubChem CID 123489853) has the molecular formula C27H44N2O3S2 and a molecular weight of 508.79 g/mol. Its IUPAC name is ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
PubChem CID123489853
Molecular FormulaC27H44N2O3S2
Molecular Weight508.79 g/mol
Exact Mass508.28
IUPAC Nameethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)OCC
InChIInChI=1S/C27H44N2O3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-22-24-33-34-25-23-29-27(31)32-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyYLODXVKBJPBXSR-UHFFFAOYSA-N
XLogP7.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
(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
(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
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide
CID 123814504
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 78092022
ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144673516

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate (CID 123489853) is ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)OCC.
What is the InChIKey of ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?
The InChIKey is YLODXVKBJPBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-22-24-33-34-25-23-29-27(31)32-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?
ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate has a molecular weight of 508.79 g/mol, XLogP of 7.15, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 123489853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).