benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid

C41H48F4N8O9 — CID 142232165

About benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid

benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 142232165) has the molecular formula C41H48F4N8O9 and a molecular weight of 872.87 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 142232165
• Molecular Formula: C41H48F4N8O9
• Molecular Weight: 872.87 g/mol
• Exact Mass: 872.35
• IUPAC Name: benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid
• SMILES: C=C(O)C(C)(C)F.CCNC(=O)Oc1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H38N8O6.C5H9FO.C2HF3O2/c1-4-37-33(45)48-27-15-25(14-26(35)16-27)28-18-39-31(40-21(2)3)32(44)42(28)19-29(43)38-17-22-10-12-24(13-11-22)30(36)41-34(46)47-20-23-8-6-5-7-9-23;1-4(7)5(2,3)6;3-2(4,5)1(6)7/h5-16,18,21H,4,17,19-20,35H2,1-3H3,(H,37,45)(H,38,43)(H,39,40)(H2,36,41,46);7H,1H2,2-3H3;(H,6,7)
• InChIKey: LBRYRZKTXCURNK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 262.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	872.87
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid (CID 142232165) is benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid is C=C(O)C(C)(C)F.CCNC(=O)Oc1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is LBRYRZKTXCURNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O6.C5H9FO.C2HF3O2/c1-4-37-33(45)48-27-15-25(14-26(35)16-27)28-18-39-31(40-21(2)3)32(44)42(28)19-29(43)38-17-22-10-12-24(13-11-22)30(36)41-34(46)47-20-23-8-6-5-7-9-23;1-4(7)5(2,3)6;3-2(4,5)1(6)7/h5-16,18,21H,4,17,19-20,35H2,1-3H3,(H,37,45)(H,38,43)(H,39,40)(H2,36,41,46);7H,1H2,2-3H3;(H,6,7).

What are the key properties of benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid?

benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 872.87 g/mol, XLogP of 6.22, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (NZ)-N-[amino-[4-[[[2-[6-[3-amino-5-(ethylcarbamoyloxy)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate;3-fluoro-3-methylbut-1-en-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142232165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).