15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid

C33H60N4O11 — CID 145401093

About 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid

15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid (PubChem CID 145401093) has the molecular formula C33H60N4O11 and a molecular weight of 688.86 g/mol. Its IUPAC name is 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid.

Molecular Properties

• Compound Name: 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
• PubChem CID: 145401093
• Molecular Formula: C33H60N4O11
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.43
• IUPAC Name: 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
• SMILES: CCC(=O)NCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C33H60N4O11/c1-2-28(38)34-18-21-46-22-20-36-31(41)26-48-25-24-47-23-19-35-29(39)17-16-27(33(44)45)37-30(40)14-12-10-8-6-4-3-5-7-9-11-13-15-32(42)43/h27H,2-26H2,1H3,(H,34,38)(H,35,39)(H,36,41)(H,37,40)(H,42,43)(H,44,45)
• InChIKey: GXUHTDIMLIGVHI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 218.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid?

The IUPAC name of 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid (CID 145401093) is 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid.

What is the SMILES notation for 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid?

The canonical SMILES for 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid is CCC(=O)NCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid?

The InChIKey is GXUHTDIMLIGVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N4O11/c1-2-28(38)34-18-21-46-22-20-36-31(41)26-48-25-24-47-23-19-35-29(39)17-16-27(33(44)45)37-30(40)14-12-10-8-6-4-3-5-7-9-11-13-15-32(42)43/h27H,2-26H2,1H3,(H,34,38)(H,35,39)(H,36,41)(H,37,40)(H,42,43)(H,44,45).

What are the key properties of 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid?

15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid has a molecular weight of 688.86 g/mol, XLogP of 2.30, 34 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid is sourced from PubChem (CID 145401093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).