[5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid

C27H32BrN5O6 — CID 89499184

About [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid

[5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid (PubChem CID 89499184) has the molecular formula C27H32BrN5O6 and a molecular weight of 602.49 g/mol. Its IUPAC name is [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid.

Molecular Properties

• Compound Name: [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
• PubChem CID: 89499184
• Molecular Formula: C27H32BrN5O6
• Molecular Weight: 602.49 g/mol
• Exact Mass: 601.15
• IUPAC Name: [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
• SMILES: CC(C)(C)CC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)nc1-c1cc(-c2ccc(CNC3COC3)cc2)no1
• InChI: InChI=1S/C27H32BrN5O6/c1-26(2,3)15-27(4,5)38-25(36)33(24(34)35)23-22(31-21(28)12-30-23)20-10-19(32-39-20)17-8-6-16(7-9-17)11-29-18-13-37-14-18/h6-10,12,18,29H,11,13-15H2,1-5H3,(H,34,35)
• InChIKey: HBXCKTSMUWHAEO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 139.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?

The IUPAC name of [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid (CID 89499184) is [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid.

What is the SMILES notation for [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?

The canonical SMILES for [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid is CC(C)(C)CC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)nc1-c1cc(-c2ccc(CNC3COC3)cc2)no1.

What is the InChIKey of [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?

The InChIKey is HBXCKTSMUWHAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O6/c1-26(2,3)15-27(4,5)38-25(36)33(24(34)35)23-22(31-21(28)12-30-23)20-10-19(32-39-20)17-8-6-16(7-9-17)11-29-18-13-37-14-18/h6-10,12,18,29H,11,13-15H2,1-5H3,(H,34,35).

What are the key properties of [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?

[5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid has a molecular weight of 602.49 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-3-[3-[4-[(oxetan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid is sourced from PubChem (CID 89499184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).