(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C42H56N2O15 — CID 158401279

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)COc1ccccc1C1=Nc2ccccc2CC(=O)C1
InChIInChI=1S/C42H56N2O15/c45-34(32-58-39-10-4-2-8-36(39)38-31-35(46)30-33-6-1-3-9-37(33)43-38)7-5-14-50-16-18-52-20-22-54-24-26-56-28-29-57-27-25-55-23-21-53-19-17-51-15-13-42(49)59-44-40(47)11-12-41(44)48/h1-4,6,8-10H,5,7,11-32H2
InChIKeyZJZCXHHYZNYXKK-UHFFFAOYSA-N
MW828.91 g/mol
LogP3.18
Rot. Bonds33

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158401279) has the molecular formula C42H56N2O15 and a molecular weight of 828.91 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID158401279
Molecular FormulaC42H56N2O15
Molecular Weight828.91 g/mol
Exact Mass828.37
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)COc1ccccc1C1=Nc2ccccc2CC(=O)C1
InChIInChI=1S/C42H56N2O15/c45-34(32-58-39-10-4-2-8-36(39)38-31-35(46)30-33-6-1-3-9-37(33)43-38)7-5-14-50-16-18-52-20-22-54-24-26-56-28-29-57-27-25-55-23-21-53-19-17-51-15-13-42(49)59-44-40(47)11-12-41(44)48/h1-4,6,8-10H,5,7,11-32H2
InChIKeyZJZCXHHYZNYXKK-UHFFFAOYSA-N
XLogP3.18
TPSA193.25 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 158401279) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)COc1ccccc1C1=Nc2ccccc2CC(=O)C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is ZJZCXHHYZNYXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O15/c45-34(32-58-39-10-4-2-8-36(39)38-31-35(46)30-33-6-1-3-9-37(33)43-38)7-5-14-50-16-18-52-20-22-54-24-26-56-28-29-57-27-25-55-23-21-53-19-17-51-15-13-42(49)59-44-40(47)11-12-41(44)48/h1-4,6,8-10H,5,7,11-32H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 828.91 g/mol, XLogP of 3.18, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158401279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).