3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide

C31H44N2O5S2 — CID 123814504

About 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide

3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide (PubChem CID 123814504) has the molecular formula C31H44N2O5S2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide
• PubChem CID: 123814504
• Molecular Formula: C31H44N2O5S2
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.27
• IUPAC Name: 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C31H44N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)32-20-22-39-40-23-21-33-31(38)26-24-27(34)30(37)28(35)25-26/h3-4,6-7,9-10,12-13,15-16,24-25,34-35,37H,2,5,8,11,14,17-23H2,1H3,(H,32,36)(H,33,38)
• InChIKey: MQBFXQAKBGLWKM-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide?

The IUPAC name of 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide (CID 123814504) is 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)c1cc(O)c(O)c(O)c1.

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

The InChIKey is MQBFXQAKBGLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)32-20-22-39-40-23-21-33-31(38)26-24-27(34)30(37)28(35)25-26/h3-4,6-7,9-10,12-13,15-16,24-25,34-35,37H,2,5,8,11,14,17-23H2,1H3,(H,32,36)(H,33,38).

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

3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide has a molecular weight of 588.84 g/mol, XLogP of 6.95, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide is sourced from PubChem (CID 123814504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).