(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate

C78H131N9O30 — CID 118440540

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 118440540) has the molecular formula C78H131N9O30 and a molecular weight of 1674.94 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 118440540
• Molecular Formula: C78H131N9O30
• Molecular Weight: 1674.94 g/mol
• Exact Mass: 1673.90
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCC(COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C78H131N9O30/c1-2-78(60-112-39-27-66(91)79-33-15-9-3-6-12-18-63(88)82-36-45-106-51-57-109-54-48-103-42-30-75(100)115-85-69(94)21-22-70(85)95,61-113-40-28-67(92)80-34-16-10-4-7-13-19-64(89)83-37-46-107-52-58-110-55-49-104-43-31-76(101)116-86-71(96)23-24-72(86)97)62-114-41-29-68(93)81-35-17-11-5-8-14-20-65(90)84-38-47-108-53-59-111-56-50-105-44-32-77(102)117-87-73(98)25-26-74(87)99/h2-62H2,1H3,(H,79,91)(H,80,92)(H,81,93)(H,82,88)(H,83,89)(H,84,90)
• InChIKey: SVQJHJHRYFIVRF-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 476.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 79
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.94
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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 (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate (CID 118440540) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate is CCC(COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is SVQJHJHRYFIVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H131N9O30/c1-2-78(60-112-39-27-66(91)79-33-15-9-3-6-12-18-63(88)82-36-45-106-51-57-109-54-48-103-42-30-75(100)115-85-69(94)21-22-70(85)95,61-113-40-28-67(92)80-34-16-10-4-7-13-19-64(89)83-37-46-107-52-58-110-55-49-104-43-31-76(101)116-86-71(96)23-24-72(86)97)62-114-41-29-68(93)81-35-17-11-5-8-14-20-65(90)84-38-47-108-53-59-111-56-50-105-44-32-77(102)117-87-73(98)25-26-74(87)99/h2-62H2,1H3,(H,79,91)(H,80,92)(H,81,93)(H,82,88)(H,83,89)(H,84,90).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1674.94 g/mol, XLogP of 2.46, 79 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 118440540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).