3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid

C83H145N3O39 — CID 167574378

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid (PubChem CID 167574378) has the molecular formula C83H145N3O39 and a molecular weight of 1809.06 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid
• PubChem CID: 167574378
• Molecular Formula: C83H145N3O39
• Molecular Weight: 1809.06 g/mol
• Exact Mass: 1807.95
• IUPAC Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid
• SMILES: CC(C)(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)CC(=O)CCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C83H145N3O39/c1-82(2,67-72(87)7-15-98-21-13-84-75(88)8-16-99-23-26-102-29-32-105-35-38-108-41-44-111-47-50-114-53-54-116-52-49-113-46-43-110-40-37-107-34-31-104-28-25-101-22-14-86-80(96)73-5-3-4-6-74(73)81(86)97)68-125-66-65-121-64-63-120-62-61-119-60-59-118-58-57-117-56-55-115-51-48-112-45-42-109-39-36-106-33-30-103-27-24-100-17-9-76(89)85-83(69-122-18-10-77(90)91,70-123-19-11-78(92)93)71-124-20-12-79(94)95/h3-6H,7-71H2,1-2H3,(H,84,88)(H,85,89)(H,90,91)(H,92,93)(H,94,95)
• InChIKey: HLPSPHXRFFAGHQ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 482.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 101
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1809.06
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid?

The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid (CID 167574378) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid?

The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid is CC(C)(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)CC(=O)CCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid?

The InChIKey is HLPSPHXRFFAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H145N3O39/c1-82(2,67-72(87)7-15-98-21-13-84-75(88)8-16-99-23-26-102-29-32-105-35-38-108-41-44-111-47-50-114-53-54-116-52-49-113-46-43-110-40-37-107-34-31-104-28-25-101-22-14-86-80(96)73-5-3-4-6-74(73)81(86)97)68-125-66-65-121-64-63-120-62-61-119-60-59-118-58-57-117-56-55-115-51-48-112-45-42-109-39-36-106-33-30-103-27-24-100-17-9-76(89)85-83(69-122-18-10-77(90)91,70-123-19-11-78(92)93)71-124-20-12-79(94)95/h3-6H,7-71H2,1-2H3,(H,84,88)(H,85,89)(H,90,91)(H,92,93)(H,94,95).

What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid?

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid has a molecular weight of 1809.06 g/mol, XLogP of 1.30, 101 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,2-dimethyl-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]propanoic acid is sourced from PubChem (CID 167574378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).