[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate

C28H30N2O6 — CID 24577349

IUPAC[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H30N2O6/c1-28(2,3)27(33)30-22-16-24(35-5)23(34-4)15-21(22)26(32)36-17-18-11-13-19(14-12-18)25(31)29-20-9-7-6-8-10-20/h6-16H,17H2,1-5H3,(H,29,31)(H,30,33)
InChIKeyZWFLCZIQUPDHTI-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.30
Rot. Bonds8

About [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate

[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate (PubChem CID 24577349) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
PubChem CID24577349
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H30N2O6/c1-28(2,3)27(33)30-22-16-24(35-5)23(34-4)15-21(22)26(32)36-17-18-11-13-19(14-12-18)25(31)29-20-9-7-6-8-10-20/h6-16H,17H2,1-5H3,(H,29,31)(H,30,33)
InChIKeyZWFLCZIQUPDHTI-UHFFFAOYSA-N
XLogP5.30
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[4-(phenylcarbamoyl)phenyl]methyl 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55311823
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
quinolin-8-ylmethyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 24577350
[4-(phenylcarbamoyl)phenyl]methyl 2-methyl-2-phenylpropanoate
CID 7984589
ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
[4-(phenylcarbamoyl)phenyl]methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616393
(4-methoxycarbonylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2488136
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 55368001
(4-carbamoylphenyl)methyl 2-benzamidobenzoate
CID 17410103
N-(2-amino-2-methylpropyl)-2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzamide
CID 119630528
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 2,5-dimethylfuran-3-carboxylate
CID 24557435

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate (CID 24577349) is [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1OC.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
The InChIKey is ZWFLCZIQUPDHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-28(2,3)27(33)30-22-16-24(35-5)23(34-4)15-21(22)26(32)36-17-18-11-13-19(14-12-18)25(31)29-20-9-7-6-8-10-20/h6-16H,17H2,1-5H3,(H,29,31)(H,30,33).
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate has a molecular weight of 490.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 24577349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).