2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C30H30ClN7O3 — CID 11006311

IUPAC2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(C)=O)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H30ClN7O3/c1-19(39)36-24-9-5-8-23(16-24)26-27(31)37-29(34-15-14-20-6-3-2-4-7-20)30(41)38(26)18-25(40)35-17-21-10-12-22(13-11-21)28(32)33/h2-13,16H,14-15,17-18H2,1H3,(H3,32,33)(H,34,37)(H,35,40)(H,36,39)
InChIKeyZIAJVPWUWWFEKY-UHFFFAOYSA-N
MW572.07 g/mol
LogP3.78
Rot. Bonds11

About 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11006311) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11006311
Molecular FormulaC30H30ClN7O3
Molecular Weight572.07 g/mol
Exact Mass571.21
IUPAC Name2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(C)=O)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H30ClN7O3/c1-19(39)36-24-9-5-8-23(16-24)26-27(31)37-29(34-15-14-20-6-3-2-4-7-20)30(41)38(26)18-25(40)35-17-21-10-12-22(13-11-21)28(32)33/h2-13,16H,14-15,17-18H2,1H3,(H3,32,33)(H,34,37)(H,35,40)(H,36,39)
InChIKeyZIAJVPWUWWFEKY-UHFFFAOYSA-N
XLogP3.78
TPSA154.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11006311) is 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(C)=O)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is ZIAJVPWUWWFEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-19(39)36-24-9-5-8-23(16-24)26-27(31)37-29(34-15-14-20-6-3-2-4-7-20)30(41)38(26)18-25(40)35-17-21-10-12-22(13-11-21)28(32)33/h2-13,16H,14-15,17-18H2,1H3,(H3,32,33)(H,34,37)(H,35,40)(H,36,39).
What are the key properties of 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 572.07 g/mol, XLogP of 3.78, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetamidophenyl)-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).