5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid

C36H48N2O6 — CID 59193317

About 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid

5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid (PubChem CID 59193317) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid
• PubChem CID: 59193317
• Molecular Formula: C36H48N2O6
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.35
• IUPAC Name: 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCNC(=O)c1ccccc1OC(C)=O)C(=O)O
• InChI: InChI=1S/C36H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34(40)38-32(36(42)43)26-24-29-37-35(41)31-25-22-23-27-33(31)44-30(2)39/h4-5,7-8,10-11,13-14,16-17,19-20,22-23,25,27,32H,3,6,9,12,15,18,21,24,26,28-29H2,1-2H3,(H,37,41)(H,38,40)(H,42,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: XCLAKZCEHVFBLB-JDPCYWKWSA-N
• XLogP: 7.17
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid (CID 59193317) is 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid.

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

The canonical SMILES for 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCNC(=O)c1ccccc1OC(C)=O)C(=O)O.

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

The InChIKey is XCLAKZCEHVFBLB-JDPCYWKWSA-N. The full InChI is InChI=1S/C36H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34(40)38-32(36(42)43)26-24-29-37-35(41)31-25-22-23-27-33(31)44-30(2)39/h4-5,7-8,10-11,13-14,16-17,19-20,22-23,25,27,32H,3,6,9,12,15,18,21,24,26,28-29H2,1-2H3,(H,37,41)(H,38,40)(H,42,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.

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

5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid has a molecular weight of 604.79 g/mol, XLogP of 7.17, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid is sourced from PubChem (CID 59193317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).