chempirical

Ixazomib

C14H19BCl2N2O4CAS 1072833-77-2361.03 g/mol

Open in Covalent MOL file
NHONHOClClBOHHO
Aryl halideBoronic acid

Properties

Molecular formula
C14H19BCl2N2O4
Molar mass
361.03 g/mol
Exact mass
360.0815 Da
logP
2.68Crippen estimate
Polar surface area
105.6 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
7
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1072833-77-2
SMILES
CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey
MXAYKZJJDUDWDS-LBPRGKRZSA-N
InChI
InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

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Names and synonyms

5 names
  • Ninlaro
  • Boronic acid, B-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-
  • B-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
  • MLN 2238
  • (R)-1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutylboronicacid

Work with Ixazomib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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