2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid

C36H51NO6S — CID 77473759

About 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid

2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid (PubChem CID 77473759) has the molecular formula C36H51NO6S and a molecular weight of 625.87 g/mol. Its IUPAC name is 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
• PubChem CID: 77473759
• Molecular Formula: C36H51NO6S
• Molecular Weight: 625.87 g/mol
• Exact Mass: 625.34
• IUPAC Name: 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCSC(OC)C(=O)NC(CC(C)C)C(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C36H51NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-44-36(42-4)33(38)37-31(28-29(2)3)35(41)43-32-26-23-22-25-30(32)34(39)40/h6-7,9-10,12-13,15-16,18-19,22-23,25-26,29,31,36H,5,8,11,14,17,20-21,24,27-28H2,1-4H3,(H,37,38)(H,39,40)
• InChIKey: ZOGVMEHFWPACGA-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.87
LogP ≤ 5	8.45
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': 'het-C-het_not_in_ring', '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 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?

The IUPAC name of 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid (CID 77473759) is 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid.

What is the SMILES notation for 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?

The canonical SMILES for 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid is CCC=CCC=CCC=CCC=CCC=CCCCCSC(OC)C(=O)NC(CC(C)C)C(=O)Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?

The InChIKey is ZOGVMEHFWPACGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-44-36(42-4)33(38)37-31(28-29(2)3)35(41)43-32-26-23-22-25-30(32)34(39)40/h6-7,9-10,12-13,15-16,18-19,22-23,25-26,29,31,36H,5,8,11,14,17,20-21,24,27-28H2,1-4H3,(H,37,38)(H,39,40).

What are the key properties of 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?

2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid has a molecular weight of 625.87 g/mol, XLogP of 8.45, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid is sourced from PubChem (CID 77473759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).