4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid

C37H58N2O13 — CID 58338990

About 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid

4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid (PubChem CID 58338990) has the molecular formula C37H58N2O13 and a molecular weight of 738.87 g/mol. Its IUPAC name is 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid
• PubChem CID: 58338990
• Molecular Formula: C37H58N2O13
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.39
• IUPAC Name: 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid
• SMILES: CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C37H58N2O13/c1-2-17-38-35(43)28-51-25-22-48-19-8-10-32(41)27-50-24-23-49-21-18-39-34(42)16-13-30(37(46)47)26-31(40)9-6-4-3-5-7-20-52-33-14-11-29(12-15-33)36(44)45/h11-12,14-15,30H,2-10,13,16-28H2,1H3,(H,38,43)(H,39,42)(H,44,45)(H,46,47)/t30-/m1/s1
• InChIKey: YRQCIYXZHFZAGZ-SSEXGKCCSA-N
• XLogP: 3.60
• TPSA: 213.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
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-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid?

The IUPAC name of 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid (CID 58338990) is 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid.

What is the SMILES notation for 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid?

The canonical SMILES for 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid is CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid?

The InChIKey is YRQCIYXZHFZAGZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H58N2O13/c1-2-17-38-35(43)28-51-25-22-48-19-8-10-32(41)27-50-24-23-49-21-18-39-34(42)16-13-30(37(46)47)26-31(40)9-6-4-3-5-7-20-52-33-14-11-29(12-15-33)36(44)45/h11-12,14-15,30H,2-10,13,16-28H2,1H3,(H,38,43)(H,39,42)(H,44,45)(H,46,47)/t30-/m1/s1.

What are the key properties of 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid?

4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid has a molecular weight of 738.87 g/mol, XLogP of 3.60, 35 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid is sourced from PubChem (CID 58338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).