4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid

C37H57NO13 — CID 58339025

About 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid

4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid (PubChem CID 58339025) has the molecular formula C37H57NO13 and a molecular weight of 723.86 g/mol. Its IUPAC name is 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid
• PubChem CID: 58339025
• Molecular Formula: C37H57NO13
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.38
• IUPAC Name: 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid
• SMILES: CC(=O)CC[C@H](CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C37H57NO13/c1-29(39)12-13-31(37(45)46)26-33(41)28-50-24-22-47-19-9-10-32(40)27-49-25-23-48-21-18-38-35(42)11-7-5-3-2-4-6-8-20-51-34-16-14-30(15-17-34)36(43)44/h14-17,31H,2-13,18-28H2,1H3,(H,38,42)(H,43,44)(H,45,46)/t31-/m1/s1
• InChIKey: SEBPEPLMNOUSAO-WJOKGBTCSA-N
• XLogP: 4.45
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid (CID 58339025) is 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid is CC(=O)CC[C@H](CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid?

The InChIKey is SEBPEPLMNOUSAO-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H57NO13/c1-29(39)12-13-31(37(45)46)26-33(41)28-50-24-22-47-19-9-10-32(40)27-49-25-23-48-21-18-38-35(42)11-7-5-3-2-4-6-8-20-51-34-16-14-30(15-17-34)36(43)44/h14-17,31H,2-13,18-28H2,1H3,(H,38,42)(H,43,44)(H,45,46)/t31-/m1/s1.

What are the key properties of 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid?

4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid has a molecular weight of 723.86 g/mol, XLogP of 4.45, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 58339025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).