[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate

C28H31NO5 — CID 138523213

IUPAC[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate
SMILESCOc1ccc([C@H](CNC(=O)CCc2ccccc2)OC(=O)CCc2ccccc2)cc1OC
InChIInChI=1S/C28H31NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H,29,30)/t26-/m0/s1
InChIKeyJPHFQIBCRFUQJL-SANMLTNESA-N
MW461.56 g/mol
LogP4.67
Rot. Bonds12

About [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate

[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate (PubChem CID 138523213) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate
PubChem CID138523213
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate
SMILESCOc1ccc([C@H](CNC(=O)CCc2ccccc2)OC(=O)CCc2ccccc2)cc1OC
InChIInChI=1S/C28H31NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H,29,30)/t26-/m0/s1
InChIKeyJPHFQIBCRFUQJL-SANMLTNESA-N
XLogP4.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate
CID 138534631
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 155112234
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 90623282
[(1R)-2-benzamido-1-(3,4-dimethoxyphenyl)ethyl] benzoate
CID 138523236
N-[2-(3-fluorophenyl)-2-methoxyethyl]-3-phenylpropanamide
CID 90622906
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methoxyethyl]acetamide
CID 70589342
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-phenoxyacetamide
CID 90613291
3,4-dimethoxy-N'-(3-phenylpropanoyl)benzohydrazide
CID 1107941
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-phenoxypropanamide
CID 112504169

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate?
The IUPAC name of [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate (CID 138523213) is [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate.
What is the SMILES notation for [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate?
The canonical SMILES for [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate is COc1ccc([C@H](CNC(=O)CCc2ccccc2)OC(=O)CCc2ccccc2)cc1OC.
What is the InChIKey of [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate?
The InChIKey is JPHFQIBCRFUQJL-SANMLTNESA-N. The full InChI is InChI=1S/C28H31NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H,29,30)/t26-/m0/s1.
What are the key properties of [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate?
[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate has a molecular weight of 461.56 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate is sourced from PubChem (CID 138523213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).