[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate

C25H21N3O7 — CID 4661441

IUPAC[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N3O7/c29-21(15-27-25(32)19-9-5-2-6-10-19)26-16-22(30)35-24(23(31)17-7-3-1-4-8-17)18-11-13-20(14-12-18)28(33)34/h1-14,24H,15-16H2,(H,26,29)(H,27,32)
InChIKeyUQDSTDOEIDXDQA-UHFFFAOYSA-N
MW475.46 g/mol
LogP2.61
Rot. Bonds10

About [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate (PubChem CID 4661441) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
PubChem CID4661441
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N3O7/c29-21(15-27-25(32)19-9-5-2-6-10-19)26-16-22(30)35-24(23(31)17-7-3-1-4-8-17)18-11-13-20(14-12-18)28(33)34/h1-14,24H,15-16H2,(H,26,29)(H,27,32)
InChIKeyUQDSTDOEIDXDQA-UHFFFAOYSA-N
XLogP2.61
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41313455
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
CID 3549856
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4556950
[(1S)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884561
[(1R)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884562
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
CID 126188613
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41020663

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate?
The IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate (CID 4661441) is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate.
What is the SMILES notation for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate?
The canonical SMILES for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate is O=C(CNC(=O)c1ccccc1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate?
The InChIKey is UQDSTDOEIDXDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7/c29-21(15-27-25(32)19-9-5-2-6-10-19)26-16-22(30)35-24(23(31)17-7-3-1-4-8-17)18-11-13-20(14-12-18)28(33)34/h1-14,24H,15-16H2,(H,26,29)(H,27,32).
What are the key properties of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate?
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate has a molecular weight of 475.46 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate is sourced from PubChem (CID 4661441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).