[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate

C28H26N2O7 — CID 3920614

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O7/c1-19(31)37-23-14-12-20(13-15-23)24(32)18-36-26(34)17-29-25(33)16-30-28(35)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-18H2,1H3,(H,29,33)(H,30,35)
InChIKeyYSHHZMVFQVSOAZ-UHFFFAOYSA-N
MW502.52 g/mol
LogP2.40
Rot. Bonds11

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate (PubChem CID 3920614) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate
PubChem CID3920614
Molecular FormulaC28H26N2O7
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O7/c1-19(31)37-23-14-12-20(13-15-23)24(32)18-36-26(34)17-29-25(33)16-30-28(35)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-18H2,1H3,(H,29,33)(H,30,35)
InChIKeyYSHHZMVFQVSOAZ-UHFFFAOYSA-N
XLogP2.40
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate with MolForge

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 5167710
[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4266462
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7783025
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
cyclopropylmethyl 2-[(2,2-diphenylacetyl)amino]acetate
CID 51133492
phenacyl 2,2-diphenylacetate
CID 597416
[2-oxo-2-(4-phenylphenyl)ethyl] (3S)-3-phenylbutanoate
CID 7228115
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
[4-[2-(2,2-diphenylacetyl)oxyacetyl]phenyl] 3-methoxybenzoate
CID 3910563

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate (CID 3920614) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate is CC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate?
The InChIKey is YSHHZMVFQVSOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-19(31)37-23-14-12-20(13-15-23)24(32)18-36-26(34)17-29-25(33)16-30-28(35)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-18H2,1H3,(H,29,33)(H,30,35).
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate has a molecular weight of 502.52 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 3920614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).