dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C27H24N2O8 — CID 5053352

IUPACdimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H24N2O8/c1-35-26(33)20-12-13-21(27(34)36-2)22(14-20)29-23(30)16-37-24(31)15-28-25(32)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyVRMOJQACZUBIRV-UHFFFAOYSA-N
MW504.50 g/mol
LogP2.84
Rot. Bonds9

About dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 5053352) has the molecular formula C27H24N2O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID5053352
Molecular FormulaC27H24N2O8
Molecular Weight504.50 g/mol
Exact Mass504.15
IUPAC Namedimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H24N2O8/c1-35-26(33)20-12-13-21(27(34)36-2)22(14-20)29-23(30)16-37-24(31)15-28-25(32)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyVRMOJQACZUBIRV-UHFFFAOYSA-N
XLogP2.84
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(2-benzamidoacetyl)oxyacetyl]amino]benzoate
CID 7783383
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854675
dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162
dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2338009
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 9492425
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
ethyl 2-[[2-[2-[(4-tert-butylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 16533021
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
ethyl 2-[[2-[2-[(4-fluorobenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 7878232
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 5053352) is dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is VRMOJQACZUBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O8/c1-35-26(33)20-12-13-21(27(34)36-2)22(14-20)29-23(30)16-37-24(31)15-28-25(32)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 504.50 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 5053352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).