2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

C20H29N3O11 — CID 155040018

About 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (PubChem CID 155040018) has the molecular formula C20H29N3O11 and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• PubChem CID: 155040018
• Molecular Formula: C20H29N3O11
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)CCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C20H29N3O11/c24-15(22-14(20(30)31)1-4-19(28)29)5-7-32-9-11-34-12-10-33-8-6-21-16(25)13-23-17(26)2-3-18(23)27/h2-3,14H,1,4-13H2,(H,21,25)(H,22,24)(H,28,29)(H,30,31)
• InChIKey: RSTLUKPRDPGMFS-UHFFFAOYSA-N
• XLogP: -2.10
• TPSA: 197.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (CID 155040018) is 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)CCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The InChIKey is RSTLUKPRDPGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O11/c24-15(22-14(20(30)31)1-4-19(28)29)5-7-32-9-11-34-12-10-33-8-6-21-16(25)13-23-17(26)2-3-18(23)27/h2-3,14H,1,4-13H2,(H,21,25)(H,22,24)(H,28,29)(H,30,31).

What are the key properties of 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid has a molecular weight of 487.46 g/mol, XLogP of -2.10, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is sourced from PubChem (CID 155040018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).