[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate

C37H52N2O4S — CID 90135707

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate (PubChem CID 90135707) has the molecular formula C37H52N2O4S and a molecular weight of 620.90 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate.

Molecular Properties

• Compound Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate
• PubChem CID: 90135707
• Molecular Formula: C37H52N2O4S
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.36
• IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)/C=C\C(N)CCC(=O)OCC(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C37H52N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35(40)27-25-34(38)26-28-37(42)43-31-36(41)39-29-30-44-32-33-22-19-18-20-23-33/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,25,27,34H,2,5,8,11,14,17,21,24,26,28-32,38H2,1H3,(H,39,41)/b4-3-,7-6-,10-9-,13-12-,16-15-,27-25-
• InChIKey: NOSJKMRUTIYRAA-ACISIKNQSA-N
• XLogP: 7.73
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.90
LogP ≤ 5	7.73
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate?

The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate (CID 90135707) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate.

What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate?

The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)/C=C\C(N)CCC(=O)OCC(=O)NCCSCc1ccccc1.

What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate?

The InChIKey is NOSJKMRUTIYRAA-ACISIKNQSA-N. The full InChI is InChI=1S/C37H52N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35(40)27-25-34(38)26-28-37(42)43-31-36(41)39-29-30-44-32-33-22-19-18-20-23-33/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,25,27,34H,2,5,8,11,14,17,21,24,26,28-32,38H2,1H3,(H,39,41)/b4-3-,7-6-,10-9-,13-12-,16-15-,27-25-.

What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate?

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate has a molecular weight of 620.90 g/mol, XLogP of 7.73, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5Z,11Z,14Z,17Z,20Z,23Z)-4-amino-7-oxohexacosa-5,11,14,17,20,23-hexaenoate is sourced from PubChem (CID 90135707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).