2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C27H35N7O3 — CID 91585088

About 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 91585088) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• PubChem CID: 91585088
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3OCC(C)CN)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C27H35N7O3/c1-17(2)33-26-27(36)34(15-24(35)31-13-19-8-10-20(11-9-19)25(29)30)22(14-32-26)21-6-4-5-7-23(21)37-16-18(3)12-28/h4-11,14,17-18H,12-13,15-16,28H2,1-3H3,(H3,29,30)(H,31,35)(H,32,33)
• InChIKey: JRBVCUGCSFTJLX-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 161.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The IUPAC name of 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 91585088) is 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The canonical SMILES for 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3OCC(C)CN)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The InChIKey is JRBVCUGCSFTJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-17(2)33-26-27(36)34(15-24(35)31-13-19-8-10-20(11-9-19)25(29)30)22(14-32-26)21-6-4-5-7-23(21)37-16-18(3)12-28/h4-11,14,17-18H,12-13,15-16,28H2,1-3H3,(H3,29,30)(H,31,35)(H,32,33).

What are the key properties of 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 505.62 g/mol, XLogP of 2.30, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(3-amino-2-methylpropoxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 91585088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).