diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate

C28H35NO6 — CID 22178485

IUPACdiethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C28H35NO6/c1-4-34-26(32)28(29-21(3)30,27(33)35-5-2)20-19-23-15-17-24(18-16-23)25(31)14-10-9-13-22-11-7-6-8-12-22/h6-8,11-12,15-18H,4-5,9-10,13-14,19-20H2,1-3H3,(H,29,30)
InChIKeyDGIWLUJPHUSWQW-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.22
Rot. Bonds14

About diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate (PubChem CID 22178485) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate
PubChem CID22178485
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Namediethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C28H35NO6/c1-4-34-26(32)28(29-21(3)30,27(33)35-5-2)20-19-23-15-17-24(18-16-23)25(31)14-10-9-13-22-11-7-6-8-12-22/h6-8,11-12,15-18H,4-5,9-10,13-14,19-20H2,1-3H3,(H,29,30)
InChIKeyDGIWLUJPHUSWQW-UHFFFAOYSA-N
XLogP4.22
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate (CID 22178485) is diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate?
The InChIKey is DGIWLUJPHUSWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-4-34-26(32)28(29-21(3)30,27(33)35-5-2)20-19-23-15-17-24(18-16-23)25(31)14-10-9-13-22-11-7-6-8-12-22/h6-8,11-12,15-18H,4-5,9-10,13-14,19-20H2,1-3H3,(H,29,30).
What are the key properties of diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate has a molecular weight of 481.59 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[4-(5-phenylpentanoyl)phenyl]ethyl]propanedioate is sourced from PubChem (CID 22178485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).