N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

C30H50N2O7S2 — CID 78092022

About N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 78092022) has the molecular formula C30H50N2O7S2 and a molecular weight of 614.87 g/mol. Its IUPAC name is N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 78092022
• Molecular Formula: C30H50N2O7S2
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.31
• IUPAC Name: N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)C(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C30H50N2O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(35)31-20-22-40-41-23-21-32-30(39)29(38)28(37)27(36)25(34)24-33/h3-4,6-7,9-10,12-13,15-16,25,27-29,33-34,36-38H,2,5,8,11,14,17-24H2,1H3,(H,31,35)(H,32,39)
• InChIKey: FJVUOXLBWQIQEW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 159.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 78092022) is N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)C(O)C(O)C(O)C(O)CO.

What is the InChIKey of N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is FJVUOXLBWQIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(35)31-20-22-40-41-23-21-32-30(39)29(38)28(37)27(36)25(34)24-33/h3-4,6-7,9-10,12-13,15-16,25,27-29,33-34,36-38H,2,5,8,11,14,17-24H2,1H3,(H,31,35)(H,32,39).

What are the key properties of N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 614.87 g/mol, XLogP of 2.96, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 78092022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).