chempirical

Delanzomib

C21H28BN3O5CAS 847499-27-8413.28 g/mol

Open in Covalent MOL file
NHONHONHOBOHHO
AlcoholBoronic acid

Properties

Molecular formula
C21H28BN3O5
Molar mass
413.28 g/mol
Exact mass
413.2122 Da
logP
2.19Crippen estimate
Polar surface area
138.8 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
9
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
847499-27-8
SMILES
CC(C)C[C@H](N=C(O)[C@@H](N=C(O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIKey
SJFBTAPEPRWNKH-CCKFTAQKSA-N
InChI
InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1

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Names and synonyms

8 names
  • Boronic acid, B-[(1R)-1-[[(2S,3R)-3-hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]-
  • Boronic acid, [(1R)-1-[[(2S,3R)-3-hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]-
  • B-[(1R)-1-[[(2S,3R)-3-Hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]boronic acid
  • [(1R)-1-[[(2S,3R)-3-Hydroxy-2-[[(6-phenylpyridin-2-yl)carbonyl]amino]-1-oxobutyl]amino]-3-methylbutyl]boronic acid
  • CEP 18770
  • NPH 007098
  • CT 47098
  • CIP 18770

Work with Delanzomib

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

Bortezomib179324-69-749 % similar Ixazomib1072833-77-235 % similar N-Benzoyl-dl-leucine17966-67-533 % similar

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

Elsewhere

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