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

C37H37N7O4 — CID 90808760

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

benzyl N-[4-[[[2-[6-(3-amino-5-phenylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate (PubChem CID 90808760) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[6-(3-amino-5-phenylphenyl)-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-phenylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate
• PubChem CID: 90808760
• Molecular Formula: C37H37N7O4
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.29
• IUPAC Name: benzyl N-[4-[[[2-[6-(3-amino-5-phenylphenyl)-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(-c4ccccc4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C37H37N7O4/c1-25(2)42-35-36(46)43(33(21-41-35)30-17-29(18-31(39)19-30)28-11-7-4-8-12-28)22-34(45)40-20-26-13-15-32(16-14-26)44(24-38)37(47)48-23-27-9-5-3-6-10-27/h3-19,21,24-25,38H,20,22-23,39H2,1-2H3,(H,40,45)(H,41,42)/b38-24+
• InChIKey: PLYQRQKIXAANBN-RQXXSLPSSA-N
• XLogP: 6.05
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	6.05
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-phenylphenyl)-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-phenylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate (CID 90808760) is benzyl N-[4-[[[2-[6-(3-amino-5-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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(-c4ccccc4)c3)cnc(NC(C)C)c2=O)cc1.

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

The InChIKey is PLYQRQKIXAANBN-RQXXSLPSSA-N. The full InChI is InChI=1S/C37H37N7O4/c1-25(2)42-35-36(46)43(33(21-41-35)30-17-29(18-31(39)19-30)28-11-7-4-8-12-28)22-34(45)40-20-26-13-15-32(16-14-26)44(24-38)37(47)48-23-27-9-5-3-6-10-27/h3-19,21,24-25,38H,20,22-23,39H2,1-2H3,(H,40,45)(H,41,42)/b38-24+.

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

benzyl N-[4-[[[2-[6-(3-amino-5-phenylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate has a molecular weight of 643.75 g/mol, XLogP of 6.05, 12 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-phenylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]-N-methanimidoylcarbamate is sourced from PubChem (CID 90808760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).