(2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate

C31H48N4O14 — CID 160685908

About (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate (PubChem CID 160685908) has the molecular formula C31H48N4O14 and a molecular weight of 700.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate
• PubChem CID: 160685908
• Molecular Formula: C31H48N4O14
• Molecular Weight: 700.74 g/mol
• Exact Mass: 700.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate
• SMILES: COCCC(CCCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O)(CCOC)COCCCCNC(=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C31H48N4O14/c1-44-17-11-31(12-18-45-2,10-5-16-46-19-14-33-24(37)21-30(43)49-35-27(40)8-9-28(35)41)22-47-15-4-3-13-32-23(36)20-29(42)48-34-25(38)6-7-26(34)39/h3-22H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: ZCXAQJBYFJKJFI-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 222.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.74
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate (CID 160685908) is (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate is COCCC(CCCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O)(CCOC)COCCCCNC(=O)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate?

The InChIKey is ZCXAQJBYFJKJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O14/c1-44-17-11-31(12-18-45-2,10-5-16-46-19-14-33-24(37)21-30(43)49-35-27(40)8-9-28(35)41)22-47-15-4-3-13-32-23(36)20-29(42)48-34-25(38)6-7-26(34)39/h3-22H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate has a molecular weight of 700.74 g/mol, XLogP of -0.13, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate is sourced from PubChem (CID 160685908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).