3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C35H58N2O16 — CID 178022243

About 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 178022243) has the molecular formula C35H58N2O16 and a molecular weight of 762.85 g/mol. Its IUPAC name is 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 178022243
• Molecular Formula: C35H58N2O16
• Molecular Weight: 762.85 g/mol
• Exact Mass: 762.38
• IUPAC Name: 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNCc1ccccc1
• InChI: InChI=1S/C35H58N2O16/c38-31(37-35(27-51-12-7-32(39)40,28-52-13-8-33(41)42)29-53-14-9-34(43)44)6-11-45-16-18-47-20-22-49-24-25-50-23-21-48-19-17-46-15-10-36-26-30-4-2-1-3-5-30/h1-5,36H,6-29H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
• InChIKey: XEIABMZXIQBVFF-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 236.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.85
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 178022243) is 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNCc1ccccc1.

What is the InChIKey of 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The InChIKey is XEIABMZXIQBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N2O16/c38-31(37-35(27-51-12-7-32(39)40,28-52-13-8-33(41)42)29-53-14-9-34(43)44)6-11-45-16-18-47-20-22-49-24-25-50-23-21-48-19-17-46-15-10-36-26-30-4-2-1-3-5-30/h1-5,36H,6-29H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).

What are the key properties of 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 762.85 g/mol, XLogP of 0.59, 39 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[2-[2-[2-[2-[2-(benzylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 178022243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).