(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

C32H52N2O2S4 — CID 140612582

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 140612582) has the molecular formula C32H52N2O2S4 and a molecular weight of 625.05 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 140612582
• Molecular Formula: C32H52N2O2S4
• Molecular Weight: 625.05 g/mol
• Exact Mass: 624.29
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCCC[C@@H]1CCSS1
• InChI: InChI=1S/C32H52N2O2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(35)33-25-28-37-38-29-26-34-32(36)23-20-19-21-30-24-27-39-40-30/h3-4,6-7,9-10,12-13,15-16,30H,2,5,8,11,14,17-29H2,1H3,(H,33,35)(H,34,36)/b4-3-,7-6-,10-9-,13-12-,16-15-/t30-/m1/s1
• InChIKey: DESCOCGHWXMTHL-ZWQJVOMCSA-N
• XLogP: 9.24
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.05
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 140612582) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCCC[C@@H]1CCSS1.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is DESCOCGHWXMTHL-ZWQJVOMCSA-N. The full InChI is InChI=1S/C32H52N2O2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(35)33-25-28-37-38-29-26-34-32(36)23-20-19-21-30-24-27-39-40-30/h3-4,6-7,9-10,12-13,15-16,30H,2,5,8,11,14,17-29H2,1H3,(H,33,35)(H,34,36)/b4-3-,7-6-,10-9-,13-12-,16-15-/t30-/m1/s1.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 625.05 g/mol, XLogP of 9.24, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 140612582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).