chempirical

Narlaprevir

C36H61N5O7SCAS 865466-24-6707.97 g/mol

Open in Covalent MOL file
NHONONHONHSOOOOHN
AmideKetoneSulfone

Properties

Molecular formula
C36H61N5O7S
Molar mass
707.97 g/mol
Exact mass
707.4292 Da
logP
4.67Crippen estimate
Polar surface area
177.8 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
13
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
865466-24-6
SMILES
CCCC[C@H](N=C(O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N=C(O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIKey
RICZEKWVNZFTNZ-LFGITCQGSA-N
InChI
InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]pentyl]-3-[(2S)-2-[[[[1-[[(1,1-dimethylethyl)sulfonyl]methyl]cyclohexyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)-
  • 3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-[(cyclopropylamino)oxoacetyl]pentyl]-3-[(2S)-2-[[[[1-[[(1,1-dimethylethyl)sulfonyl]methyl]cyclohexyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)-
  • Sch 900518

Work with Narlaprevir

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

Boceprevir394730-60-050 % similar Telaprevir402957-28-245 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook