2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid

C35H48N2O7 — CID 71617928

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid (PubChem CID 71617928) has the molecular formula C35H48N2O7 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
• PubChem CID: 71617928
• Molecular Formula: C35H48N2O7
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.35
• IUPAC Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C35H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(40)37-29(35(43)44)23-21-22-25-36-34(42)28-26-30(38)33(41)31(39)27-28/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29,38-39,41H,2,5,8,11,14,17,20-25H2,1H3,(H,36,42)(H,37,40)(H,43,44)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: PXYPLWCCFFDNGF-KUBAVDMBSA-N
• XLogP: 6.75
• TPSA: 156.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid?

The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid (CID 71617928) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid.

What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid?

The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)O.

What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid?

The InChIKey is PXYPLWCCFFDNGF-KUBAVDMBSA-N. The full InChI is InChI=1S/C35H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(40)37-29(35(43)44)23-21-22-25-36-34(42)28-26-30(38)33(41)31(39)27-28/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29,38-39,41H,2,5,8,11,14,17,20-25H2,1H3,(H,36,42)(H,37,40)(H,43,44)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid?

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid has a molecular weight of 608.78 g/mol, XLogP of 6.75, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 71617928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).