ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate

C35H33N3O3 — CID 142461565

IUPACethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C35H33N3O3/c1-2-40-35(39)32(23-27-14-8-4-9-15-27)38-34-31(22-26-12-6-3-7-13-26)37-33(24-36-34)29-18-20-30(21-19-29)41-25-28-16-10-5-11-17-28/h3-21,24,32H,2,22-23,25H2,1H3,(H,36,38)/t32-/m0/s1
InChIKeyPYZYENHJKWANPK-YTTGMZPUSA-N
MW543.67 g/mol
LogP6.90
Rot. Bonds12

About ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate (PubChem CID 142461565) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
PubChem CID142461565
Molecular FormulaC35H33N3O3
Molecular Weight543.67 g/mol
Exact Mass543.25
IUPAC Nameethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C35H33N3O3/c1-2-40-35(39)32(23-27-14-8-4-9-15-27)38-34-31(22-26-12-6-3-7-13-26)37-33(24-36-34)29-18-20-30(21-19-29)41-25-28-16-10-5-11-17-28/h3-21,24,32H,2,22-23,25H2,1H3,(H,36,38)/t32-/m0/s1
InChIKeyPYZYENHJKWANPK-YTTGMZPUSA-N
XLogP6.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-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

2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
CID 135364928
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
CID 135364617
ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
CID 135364770
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 135364505

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate (CID 142461565) is ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate?
The InChIKey is PYZYENHJKWANPK-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-2-40-35(39)32(23-27-14-8-4-9-15-27)38-34-31(22-26-12-6-3-7-13-26)37-33(24-36-34)29-18-20-30(21-19-29)41-25-28-16-10-5-11-17-28/h3-21,24,32H,2,22-23,25H2,1H3,(H,36,38)/t32-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate has a molecular weight of 543.67 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 142461565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).