1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate

C38H54N2O7 — CID 59409971

About 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate

1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate (PubChem CID 59409971) has the molecular formula C38H54N2O7 and a molecular weight of 650.86 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
• PubChem CID: 59409971
• Molecular Formula: C38H54N2O7
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.39
• IUPAC Name: 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCCC(NC(=O)c1ccccc1O)C(=O)OC(CO)CO
• InChI: InChI=1S/C38H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-36(44)39-29-24-23-26-34(38(46)47-32(30-41)31-42)40-37(45)33-25-21-22-27-35(33)43/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,25,27,32,34,41-43H,2,5,8,11,14,17,20,23-24,26,28-31H2,1H3,(H,39,44)(H,40,45)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: SQYQAIPCWUABSM-KUBAVDMBSA-N
• XLogP: 6.15
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate (CID 59409971) is 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCCC(NC(=O)c1ccccc1O)C(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate?

The InChIKey is SQYQAIPCWUABSM-KUBAVDMBSA-N. The full InChI is InChI=1S/C38H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-36(44)39-29-24-23-26-34(38(46)47-32(30-41)31-42)40-37(45)33-25-21-22-27-35(33)43/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,25,27,32,34,41-43H,2,5,8,11,14,17,20,23-24,26,28-31H2,1H3,(H,39,44)(H,40,45)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate?

1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate has a molecular weight of 650.86 g/mol, XLogP of 6.15, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate is sourced from PubChem (CID 59409971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).