CID 15958638

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

Structural Information

Molecular Formula
C38H49N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H49N5O9S/c1-8-24-22-38(24,33(46)41-53(49,50)28-19-20-28)40-31(44)29-21-27(23-42(29)32(45)30(36(2,3)4)39-34(47)52-37(5,6)7)51-35(48)43(25-15-11-9-12-16-25)26-17-13-10-14-18-26/h8-18,24,27-30H,1,19-23H2,2-7H3,(H,39,47)(H,40,44)(H,41,46)/t24?,27-,29+,30-,38?/m1/s1
InChIKey
VWPVQDNFKDUGDD-IQHXLBPUSA-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,N-diphenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3251 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.33238 233.9
[M+Na]+ 774.31432 228.6
[M-H]- 750.31782 243.7
[M+NH4]+ 769.35892 223.6
[M+K]+ 790.28826 229.7
[M+H-H2O]+ 734.32236 233.0
[M+HCOO]- 796.32330 239.9
[M+CH3COO]- 810.33895 284.7
[M+Na-2H]- 772.29977 252.5
[M]+ 751.32455 256.6
[M]- 751.32565 256.6
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.