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

C29H36BrN5O6 — CID 139437902

IUPACtert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc(CNC3CCOCC3)cc2)no1
InChIInChI=1S/C29H36BrN5O6/c1-28(2,3)39-26(36)35(27(37)40-29(4,5)6)25-24(33-23(30)17-32-25)22-15-21(34-41-22)19-9-7-18(8-10-19)16-31-20-11-13-38-14-12-20/h7-10,15,17,20,31H,11-14,16H2,1-6H3
InChIKeyAELRXUJDUIHKOC-UHFFFAOYSA-N
MW630.54 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)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-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 139437902) has the molecular formula C29H36BrN5O6 and a molecular weight of 630.54 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID139437902
Molecular FormulaC29H36BrN5O6
Molecular Weight630.54 g/mol
Exact Mass629.18
IUPAC Nametert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc(CNC3CCOCC3)cc2)no1
InChIInChI=1S/C29H36BrN5O6/c1-28(2,3)39-26(36)35(27(37)40-29(4,5)6)25-24(33-23(30)17-32-25)22-15-21(34-41-22)19-9-7-18(8-10-19)16-31-20-11-13-38-14-12-20/h7-10,15,17,20,31H,11-14,16H2,1-6H3
InChIKeyAELRXUJDUIHKOC-UHFFFAOYSA-N
XLogP6.51
TPSA128.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)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-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 139437902) is tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)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-[(oxan-4-ylamino)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-[(oxan-4-ylamino)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(CNC3CCOCC3)cc2)no1.
What is the InChIKey of tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is AELRXUJDUIHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN5O6/c1-28(2,3)39-26(36)35(27(37)40-29(4,5)6)25-24(33-23(30)17-32-25)22-15-21(34-41-22)19-9-7-18(8-10-19)16-31-20-11-13-38-14-12-20/h7-10,15,17,20,31H,11-14,16H2,1-6H3.
What are the key properties of tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)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-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 630.54 g/mol, XLogP of 6.51, 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-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 139437902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).