CID 15958616

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-(2-tert-butylphenyl)carbamate

Structural Information

Molecular Formula
C36H53N5O9S
SMILES
CC(C)(C)C1=CC=CC=C1NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C36H53N5O9S/c1-11-21-19-36(21,30(44)40-51(47,48)23-16-17-23)39-28(42)26-18-22(49-31(45)37-25-15-13-12-14-24(25)33(2,3)4)20-41(26)29(43)27(34(5,6)7)38-32(46)50-35(8,9)10/h11-15,21-23,26-27H,1,16-20H2,2-10H3,(H,37,45)(H,38,46)(H,39,42)(H,40,44)/t21?,22-,26+,27-,36?/m1/s1
InChIKey
MANDQEMHQNCJMB-KHHYQYPRSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-tert-butylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3564 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.36368 219.9
[M+Na]+ 754.34562 230.5
[M-H]- 730.34912 223.7
[M+NH4]+ 749.39022 224.7
[M+K]+ 770.31956 218.5
[M+H-H2O]+ 714.35366 200.0
[M+HCOO]- 776.35460 226.6
[M+CH3COO]- 790.37025 281.7
[M+Na-2H]- 752.33107 244.9
[M]+ 731.35585 243.8
[M]- 731.35695 243.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.