(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate

C26H35N3O13 — CID 138737740

About (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate (PubChem CID 138737740) has the molecular formula C26H35N3O13 and a molecular weight of 597.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate
• PubChem CID: 138737740
• Molecular Formula: C26H35N3O13
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCC(=O)ON1C(=O)CCC1=O)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C26H35N3O13/c1-2-12-37-14-16-39-18-19-40-17-15-38-13-9-20(30)27(10-7-25(35)41-28-21(31)3-4-22(28)32)11-8-26(36)42-29-23(33)5-6-24(29)34/h1H,3-19H2
• InChIKey: NZBJOSRBAURYOB-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 184.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate (CID 138737740) is (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate is C#CCOCCOCCOCCOCCC(=O)N(CCC(=O)ON1C(=O)CCC1=O)CCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate?

The InChIKey is NZBJOSRBAURYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O13/c1-2-12-37-14-16-39-18-19-40-17-15-38-13-9-20(30)27(10-7-25(35)41-28-21(31)3-4-22(28)32)11-8-26(36)42-29-23(33)5-6-24(29)34/h1H,3-19H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate has a molecular weight of 597.57 g/mol, XLogP of -1.10, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propanoate is sourced from PubChem (CID 138737740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).