benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid

About benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159032832) has the molecular formula C35H36F3N7O8 and a molecular weight of 739.71 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID	159032832
Molecular Formula	C35H36F3N7O8
Molecular Weight	739.71 g/mol
Exact Mass	739.26
IUPAC Name	benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid
SMILES	O=C(O)C(F)(F)F.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(O)cc(NC(C)=O)c3)cnc(NC(C)C)c2=O)cc1
InChI	InChI=1S/C33H35N7O6.C2HF3O2/c1-20(2)37-31-32(44)40(28(17-36-31)25-13-26(38-21(3)41)15-27(42)14-25)18-29(43)35-16-22-9-11-24(12-10-22)30(34)39-33(45)46-19-23-7-5-4-6-8-23;3-2(4,5)1(6)7/h4-15,17,20,42H,16,18-19H2,1-3H3,(H,35,43)(H,36,37)(H,38,41)(H2,34,39,45);(H,6,7)
InChIKey	SLAQTYZQSFZFOX-UHFFFAOYSA-N
XLogP	4.60
TPSA	224.83 Å²
H-Bond Donors	7
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid (CID 159032832) is benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(-c3cc(O)cc(NC(C)=O)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is SLAQTYZQSFZFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O6.C2HF3O2/c1-20(2)37-31-32(44)40(28(17-36-31)25-13-26(38-21(3)41)15-27(42)14-25)18-29(43)35-16-22-9-11-24(12-10-22)30(34)39-33(45)46-19-23-7-5-4-6-8-23;3-2(4,5)1(6)7/h4-15,17,20,42H,16,18-19H2,1-3H3,(H,35,43)(H,36,37)(H,38,41)(H2,34,39,45);(H,6,7).

What are the key properties of benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 739.71 g/mol, XLogP of 4.60, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[[2-[6-(3-acetamido-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159032832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).