2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid

C33H29N3O3 — CID 135364521

IUPAC2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C33H29N3O3/c37-33(38)30(21-25-12-6-2-7-13-25)36-32-29(20-24-10-4-1-5-11-24)35-31(22-34-32)27-16-18-28(19-17-27)39-23-26-14-8-3-9-15-26/h1-19,22,30H,20-21,23H2,(H,34,36)(H,37,38)
InChIKeyJPXMKMOGWQTYDH-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.42
Rot. Bonds11

About 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid

2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 135364521) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
PubChem CID135364521
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C33H29N3O3/c37-33(38)30(21-25-12-6-2-7-13-25)36-32-29(20-24-10-4-1-5-11-24)35-31(22-34-32)27-16-18-28(19-17-27)39-23-26-14-8-3-9-15-26/h1-19,22,30H,20-21,23H2,(H,34,36)(H,37,38)
InChIKeyJPXMKMOGWQTYDH-UHFFFAOYSA-N
XLogP6.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
CID 135364928
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
CID 135364642
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 135364505
(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 86604690
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
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209

Frequently Asked Questions

What is the IUPAC name of 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid (CID 135364521) is 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1.
What is the InChIKey of 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is JPXMKMOGWQTYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c37-33(38)30(21-25-12-6-2-7-13-25)36-32-29(20-24-10-4-1-5-11-24)35-31(22-34-32)27-16-18-28(19-17-27)39-23-26-14-8-3-9-15-26/h1-19,22,30H,20-21,23H2,(H,34,36)(H,37,38).
What are the key properties of 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 515.61 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135364521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).