tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H34BrN5O6 — CID 88996126

About tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 88996126) has the molecular formula C28H34BrN5O6 and a molecular weight of 616.51 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 88996126
• Molecular Formula: C28H34BrN5O6
• Molecular Weight: 616.51 g/mol
• Exact Mass: 615.17
• IUPAC Name: tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc(CN[C@@H]3CCOC3)cc2)no1
• InChI: InChI=1S/C28H34BrN5O6/c1-27(2,3)38-25(35)34(26(36)39-28(4,5)6)24-23(32-22(29)15-31-24)21-13-20(33-40-21)18-9-7-17(8-10-18)14-30-19-11-12-37-16-19/h7-10,13,15,19,30H,11-12,14,16H2,1-6H3/t19-/m1/s1
• InChIKey: FNTYIJBQFGIZGN-LJQANCHMSA-N
• XLogP: 6.12
• TPSA: 128.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.51
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 88996126) is tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc(CN[C@@H]3CCOC3)cc2)no1.

What is the InChIKey of tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FNTYIJBQFGIZGN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34BrN5O6/c1-27(2,3)38-25(35)34(26(36)39-28(4,5)6)24-23(32-22(29)15-31-24)21-13-20(33-40-21)18-9-7-17(8-10-18)14-30-19-11-12-37-16-19/h7-10,13,15,19,30H,11-12,14,16H2,1-6H3/t19-/m1/s1.

What are the key properties of tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 616.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 88996126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).