benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform

C36H41F3N8O6 — CID 142232112

About benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform

benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform (PubChem CID 142232112) has the molecular formula C36H41F3N8O6 and a molecular weight of 738.77 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform.

Molecular Properties

• Compound Name: benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform
• PubChem CID: 142232112
• Molecular Formula: C36H41F3N8O6
• Molecular Weight: 738.77 g/mol
• Exact Mass: 738.31
• IUPAC Name: benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform
• SMILES: COCCNC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c1.FC(F)F
• InChI: InChI=1S/C35H40N8O6.CHF3/c1-22(2)41-32-34(46)43(29(19-40-32)26-15-27(17-28(36)16-26)33(45)38-13-14-48-3)20-30(44)39-18-23-9-11-25(12-10-23)31(37)42-35(47)49-21-24-7-5-4-6-8-24;2-1(3)4/h4-12,15-17,19,22H,13-14,18,20-21,36H2,1-3H3,(H,38,45)(H,39,44)(H,40,41)(H2,37,42,47);1H
• InChIKey: FUGYEDPYWUSCPS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 205.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.77
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform?

The IUPAC name of benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform (CID 142232112) is benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform.

What is the SMILES notation for benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform?

The canonical SMILES for benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform is COCCNC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c1.FC(F)F.

What is the InChIKey of benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform?

The InChIKey is FUGYEDPYWUSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O6.CHF3/c1-22(2)41-32-34(46)43(29(19-40-32)26-15-27(17-28(36)16-26)33(45)38-13-14-48-3)20-30(44)39-18-23-9-11-25(12-10-23)31(37)42-35(47)49-21-24-7-5-4-6-8-24;2-1(3)4/h4-12,15-17,19,22H,13-14,18,20-21,36H2,1-3H3,(H,38,45)(H,39,44)(H,40,41)(H2,37,42,47);1H.

What are the key properties of benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform?

benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform has a molecular weight of 738.77 g/mol, XLogP of 4.23, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(2-methoxyethylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;fluoroform is sourced from PubChem (CID 142232112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).