ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate

C26H28BrN3O5 — CID 22105557

About ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate

ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate (PubChem CID 22105557) has the molecular formula C26H28BrN3O5 and a molecular weight of 542.43 g/mol. Its IUPAC name is ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate
• PubChem CID: 22105557
• Molecular Formula: C26H28BrN3O5
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.12
• IUPAC Name: ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cnc(N(Cc2cc(Br)ccc2OCc2ccccc2)C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C26H28BrN3O5/c1-5-33-24(31)21-14-29-23(15-28-21)30(25(32)35-26(2,3)4)16-19-13-20(27)11-12-22(19)34-17-18-9-7-6-8-10-18/h6-15H,5,16-17H2,1-4H3
• InChIKey: GJRBRKVONVVRLV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate?

The IUPAC name of ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate (CID 22105557) is ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate is CCOC(=O)c1cnc(N(Cc2cc(Br)ccc2OCc2ccccc2)C(=O)OC(C)(C)C)cn1.

What is the InChIKey of ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate?

The InChIKey is GJRBRKVONVVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5/c1-5-33-24(31)21-14-29-23(15-28-21)30(25(32)35-26(2,3)4)16-19-13-20(27)11-12-22(19)34-17-18-9-7-6-8-10-18/h6-15H,5,16-17H2,1-4H3.

What are the key properties of ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate?

ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate has a molecular weight of 542.43 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 22105557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).