CID 15958607

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[[([1,1'-biphenyl]-2-ylamino)carbonyl]oxy]-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-, (4r)-

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)NC4=CC=CC=C4C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H49N5O9S/c1-8-24-21-38(24,33(46)42-53(49,50)26-18-19-26)41-31(44)29-20-25(22-43(29)32(45)30(36(2,3)4)40-35(48)52-37(5,6)7)51-34(47)39-28-17-13-12-16-27(28)23-14-10-9-11-15-23/h8-17,24-26,29-30H,1,18-22H2,2-7H3,(H,39,47)(H,40,48)(H,41,44)(H,42,46)/t24?,25-,29+,30-,38?/m1/s1
InChIKey
KNSVRZUTWQZIPZ-DBWPROGQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3251 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.33238 228.0
[M+Na]+ 774.31432 239.1
[M-H]- 750.31782 232.1
[M+NH4]+ 769.35892 233.1
[M+K]+ 790.28826 227.4
[M+H-H2O]+ 734.32236 233.1
[M+HCOO]- 796.32330 234.9
[M+CH3COO]- 810.33895 284.0
[M+Na-2H]- 772.29977 252.5
[M]+ 751.32455 255.2
[M]- 751.32565 255.2
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.