CID 5482743

(2s)-1-[(4r)-5-[[(1s,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]amino]-4-benzyl-2-hydroxy-5-oxo-pentyl]-n-tert-butyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C35H50N6O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(CN4CCC[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H50N6O4/c1-6-23(2)31(34(45)36-21-30-37-27-15-10-11-16-28(27)38-30)39-32(43)25(19-24-13-8-7-9-14-24)20-26(42)22-41-18-12-17-29(41)33(44)40-35(3,4)5/h7-11,13-16,23,25-26,29,31,42H,6,12,17-22H2,1-5H3,(H,36,45)(H,37,38)(H,39,43)(H,40,44)/t23-,25+,26?,29-,31-/m0/s1
InChIKey
JAQCLZBOQNBXAW-ITSORNCKSA-N
Compound name
(2S)-1-[(4R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.38934 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.39662 246.4
[M+Na]+ 641.37856 240.7
[M-H]- 617.38206 249.5
[M+NH4]+ 636.42316 245.2
[M+K]+ 657.35250 238.2
[M+H-H2O]+ 601.38660 236.5
[M+HCOO]- 663.38754 254.1
[M+CH3COO]- 677.40319 268.0
[M+Na-2H]- 639.36401 239.4
[M]+ 618.38879 244.6
[M]- 618.38989 244.6
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.