5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid

C29H46N2O4S2 — CID 71543558

About 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid

5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid (PubChem CID 71543558) has the molecular formula C29H46N2O4S2 and a molecular weight of 550.83 g/mol. Its IUPAC name is 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 71543558
• Molecular Formula: C29H46N2O4S2
• Molecular Weight: 550.83 g/mol
• Exact Mass: 550.29
• IUPAC Name: 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC(S)(S)CNC(=O)CCCC(=O)O
• InChI: InChI=1S/C29H46N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(32)30-24-23-29(36,37)25-31-27(33)21-19-22-28(34)35/h3-4,6-7,9-10,12-13,15-16,36-37H,2,5,8,11,14,17-25H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: SKLHVTJYSCSHHZ-JLNKQSITSA-N
• XLogP: 6.34
• TPSA: 95.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.83
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid (CID 71543558) is 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC(S)(S)CNC(=O)CCCC(=O)O.

What is the InChIKey of 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid?

The InChIKey is SKLHVTJYSCSHHZ-JLNKQSITSA-N. The full InChI is InChI=1S/C29H46N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(32)30-24-23-29(36,37)25-31-27(33)21-19-22-28(34)35/h3-4,6-7,9-10,12-13,15-16,36-37H,2,5,8,11,14,17-25H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid?

5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid has a molecular weight of 550.83 g/mol, XLogP of 6.34, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2,2-bis(sulfanyl)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71543558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).