2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid

C27H25N3O2 — CID 135364460

IUPAC2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(Nc2ncc(-c3ccccc3)nc2Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C27H25N3O2/c1-19-9-8-12-21(15-19)17-24(27(31)32)30-26-23(16-20-10-4-2-5-11-20)29-25(18-28-26)22-13-6-3-7-14-22/h2-15,18,24H,16-17H2,1H3,(H,28,30)(H,31,32)
InChIKeyYWBBCECLXZCCDL-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.15
Rot. Bonds8

About 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid

2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 135364460) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
PubChem CID135364460
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(Nc2ncc(-c3ccccc3)nc2Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C27H25N3O2/c1-19-9-8-12-21(15-19)17-24(27(31)32)30-26-23(16-20-10-4-2-5-11-20)29-25(18-28-26)22-13-6-3-7-14-22/h2-15,18,24H,16-17H2,1H3,(H,28,30)(H,31,32)
InChIKeyYWBBCECLXZCCDL-UHFFFAOYSA-N
XLogP5.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid (CID 135364460) is 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(Nc2ncc(-c3ccccc3)nc2Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is YWBBCECLXZCCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-19-9-8-12-21(15-19)17-24(27(31)32)30-26-23(16-20-10-4-2-5-11-20)29-25(18-28-26)22-13-6-3-7-14-22/h2-15,18,24H,16-17H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid?
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 423.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 135364460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).