benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate

C40H41N7O4 — CID 90704243

About benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate

benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate (PubChem CID 90704243) has the molecular formula C40H41N7O4 and a molecular weight of 683.81 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate
• PubChem CID: 90704243
• Molecular Formula: C40H41N7O4
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.32
• IUPAC Name: benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate
• SMILES: [H]/N=C/N(C(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C=CCc4ccccc4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C40H41N7O4/c1-28(2)45-38-39(49)46(36(24-44-38)33-20-32(21-34(42)22-33)15-9-14-29-10-5-3-6-11-29)25-37(48)43-23-30-16-18-35(19-17-30)47(27-41)40(50)51-26-31-12-7-4-8-13-31/h3-13,15-22,24,27-28,41H,14,23,25-26,42H2,1-2H3,(H,43,48)(H,44,45)/b15-9?,41-27+
• InChIKey: QAYSJAIAQKQMNF-UOJQSSSESA-N
• XLogP: 6.64
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate?

The IUPAC name of benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate (CID 90704243) is benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate.

What is the SMILES notation for benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate?

The canonical SMILES for benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate is [H]/N=C/N(C(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C=CCc4ccccc4)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate?

The InChIKey is QAYSJAIAQKQMNF-UOJQSSSESA-N. The full InChI is InChI=1S/C40H41N7O4/c1-28(2)45-38-39(49)46(36(24-44-38)33-20-32(21-34(42)22-33)15-9-14-29-10-5-3-6-11-29)25-37(48)43-23-30-16-18-35(19-17-30)47(27-41)40(50)51-26-31-12-7-4-8-13-31/h3-13,15-22,24,27-28,41H,14,23,25-26,42H2,1-2H3,(H,43,48)(H,44,45)/b15-9?,41-27+.

What are the key properties of benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate?

benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate has a molecular weight of 683.81 g/mol, XLogP of 6.64, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[[2-[6-[3-amino-5-(3-phenylprop-1-enyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate is sourced from PubChem (CID 90704243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).