bedaquiline

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 26
Total Number of Articles : 29
PubChem 5388906
Molecular Formula

C32H31BrN2O2

SMILES

CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

synonyms
  • Bedaquiline
  • 843663-66-1
  • TMC207
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Properties
Property Value
MW 555.5 g/mol
HBD 1
HBA 4
Rotatable Bond Count 8
Exact Mass 554.15689 g/mol
Monoisotopic Mass 554.15689 g/mol
Heavy Atom Count 37
Isotope Atom Count 0
Atom Stereo Count 2
Covalent Unit Count 1
Complexity 715
xlogp 7.2
Topological Polar Surface Area 45.6