2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid

C33H46N2O8 — CID 77473804

About 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid

2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid (PubChem CID 77473804) has the molecular formula C33H46N2O8 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
• PubChem CID: 77473804
• Molecular Formula: C33H46N2O8
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.33
• IUPAC Name: 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCOC(OC)C(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C33H46N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42-32(41-2)30(37)34-23-25-43-33(40)35-27-21-22-29(36)28(26-27)31(38)39/h4-5,7-8,10-11,13-14,16-17,21-22,26,32,36H,3,6,9,12,15,18-20,23-25H2,1-2H3,(H,34,37)(H,35,40)(H,38,39)
• InChIKey: VFLSTNNMTGUTON-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid (CID 77473804) is 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid is CCC=CCC=CCC=CCC=CCC=CCCCCOC(OC)C(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

The InChIKey is VFLSTNNMTGUTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42-32(41-2)30(37)34-23-25-43-33(40)35-27-21-22-29(36)28(26-27)31(38)39/h4-5,7-8,10-11,13-14,16-17,21-22,26,32,36H,3,6,9,12,15,18-20,23-25H2,1-2H3,(H,34,37)(H,35,40)(H,38,39).

What are the key properties of 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid?

2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid has a molecular weight of 598.74 g/mol, XLogP of 6.67, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid is sourced from PubChem (CID 77473804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).