2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C29H30N6O2 — CID 20608775

IUPAC2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(Cc3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C29H30N6O2/c30-27(31)24-13-11-23(12-14-24)18-33-26(36)20-35-25(17-22-9-5-2-6-10-22)19-34-28(29(35)37)32-16-15-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H3,30,31)(H,32,34)(H,33,36)
InChIKeyJLXOXDUYVIHKIE-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.09
Rot. Bonds11

About 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 20608775) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID20608775
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(Cc3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C29H30N6O2/c30-27(31)24-13-11-23(12-14-24)18-33-26(36)20-35-25(17-22-9-5-2-6-10-22)19-34-28(29(35)37)32-16-15-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H3,30,31)(H,32,34)(H,33,36)
InChIKeyJLXOXDUYVIHKIE-UHFFFAOYSA-N
XLogP3.09
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 20608772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10885334
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
CID 11037740
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
CID 162332014
N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide
CID 163960522
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159627631
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
CID 10939772
CID 158959533
CID 158959533
N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride
CID 162320818

Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 20608775) is 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(Cc3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is JLXOXDUYVIHKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c30-27(31)24-13-11-23(12-14-24)18-33-26(36)20-35-25(17-22-9-5-2-6-10-22)19-34-28(29(35)37)32-16-15-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H3,30,31)(H,32,34)(H,33,36).
What are the key properties of 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 494.60 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 20608775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).