3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid

C37H60N8O20 — CID 57274239

About 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid

3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid (PubChem CID 57274239) has the molecular formula C37H60N8O20 and a molecular weight of 936.92 g/mol. Its IUPAC name is 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid
• PubChem CID: 57274239
• Molecular Formula: C37H60N8O20
• Molecular Weight: 936.92 g/mol
• Exact Mass: 936.39
• IUPAC Name: 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)NCCNC(=O)CCOCC(COCCC(=O)NCCNC(=O)CC(=O)O)(COCCC(=O)NCCNC(=O)CC(=O)O)COCCC(=O)NCCNC(=O)CC(=O)O
• InChI: InChI=1S/C37H60N8O20/c46-25(38-5-9-42-29(50)17-33(54)55)1-13-62-21-37(22-63-14-2-26(47)39-6-10-43-30(51)18-34(56)57,23-64-15-3-27(48)40-7-11-44-31(52)19-35(58)59)24-65-16-4-28(49)41-8-12-45-32(53)20-36(60)61/h1-24H2,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: BJVRDWSCILKKCD-UHFFFAOYSA-N
• XLogP: -5.57
• TPSA: 418.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.92
LogP ≤ 5	-5.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid?

The IUPAC name of 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid (CID 57274239) is 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid?

The canonical SMILES for 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCCNC(=O)CCOCC(COCCC(=O)NCCNC(=O)CC(=O)O)(COCCC(=O)NCCNC(=O)CC(=O)O)COCCC(=O)NCCNC(=O)CC(=O)O.

What is the InChIKey of 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid?

The InChIKey is BJVRDWSCILKKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N8O20/c46-25(38-5-9-42-29(50)17-33(54)55)1-13-62-21-37(22-63-14-2-26(47)39-6-10-43-30(51)18-34(56)57,23-64-15-3-27(48)40-7-11-44-31(52)19-35(58)59)24-65-16-4-28(49)41-8-12-45-32(53)20-36(60)61/h1-24H2,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid?

3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid has a molecular weight of 936.92 g/mol, XLogP of -5.57, 40 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]-2,2-bis[[3-[2-[(2-carboxyacetyl)amino]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 57274239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).