3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C36H60N2O23 — CID 172639324

About 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 172639324) has the molecular formula C36H60N2O23 and a molecular weight of 888.87 g/mol. Its IUPAC name is 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 172639324
• Molecular Formula: C36H60N2O23
• Molecular Weight: 888.87 g/mol
• Exact Mass: 888.36
• IUPAC Name: 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]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)CCOCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C36H60N2O23/c39-27(37-35(21-56-11-3-29(41)42,22-57-12-4-30(43)44)23-58-13-5-31(45)46)1-9-53-17-19-55-20-18-54-10-2-28(40)38-36(24-59-14-6-32(47)48,25-60-15-7-33(49)50)26-61-16-8-34(51)52/h1-26H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
• InChIKey: DCJBLRPTOWPBOI-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 365.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.87
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 172639324) is 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]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)CCOCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The InChIKey is DCJBLRPTOWPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O23/c39-27(37-35(21-56-11-3-29(41)42,22-57-12-4-30(43)44)23-58-13-5-31(45)46)1-9-53-17-19-55-20-18-54-10-2-28(40)38-36(24-59-14-6-32(47)48,25-60-15-7-33(49)50)26-61-16-8-34(51)52/h1-26H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52).

What are the key properties of 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 888.87 g/mol, XLogP of -1.53, 44 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 172639324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).