chempirical

Boceprevir

C27H45N5O5CAS 394730-60-0519.69 g/mol

Open in Covalent MOL file
NHONHONONHONH2O
AmideKetone

Properties

Molecular formula
C27H45N5O5
Molar mass
519.69 g/mol
Exact mass
519.3421 Da
logP
2.76Crippen estimate
Polar surface area
157.7 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
8
Stereocentres
S, S, R, Sin SMILES atom order

Identifiers

CAS number
394730-60-0
SMILES
CC(C)(C)NC(O)=N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)=NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey
LHHCSNFAOIFYRV-DOVBMPENSA-N
InChI
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

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Names and synonyms

6 names
  • 3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)-
  • (1R,2S,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
  • Sch 503034
  • EBP 520
  • Victrelis
  • Boceprevirertet

Work with Boceprevir

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

Narlaprevir865466-24-650 % similar N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine101968-85-835 % similar Telaprevir402957-28-233 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook