CID 5481650

(3s,4as,8as)-2-[(4r)-5-[[(1s,2s)-1-[[(1r)-1-(1h-benzimidazol-2-yl)ethyl]carbamoyl]-2-methyl-butyl]amino]-4-benzyl-2-hydroxy-5-oxo-pentyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C41H60N6O4
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H](C)C1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C41H60N6O4/c1-7-26(2)36(40(51)42-27(3)37-43-33-19-13-14-20-34(33)44-37)45-38(49)31(21-28-15-9-8-10-16-28)22-32(48)25-47-24-30-18-12-11-17-29(30)23-35(47)39(50)46-41(4,5)6/h8-10,13-16,19-20,26-27,29-32,35-36,48H,7,11-12,17-18,21-25H2,1-6H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t26-,27+,29-,30+,31+,32?,35-,36-/m0/s1
InChIKey
YQPGIONYPATNAM-CUFUESMDSA-N
Compound name
(3S,4aS,8aS)-2-[(4R)-5-[[(2S,3S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.4676 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.47488 259.6
[M+Na]+ 723.45682 250.1
[M-H]- 699.46032 260.5
[M+NH4]+ 718.50142 253.5
[M+K]+ 739.43076 247.7
[M+H-H2O]+ 683.46486 249.2
[M+HCOO]- 745.46580 258.5
[M+CH3COO]- 759.48145 286.4
[M+Na-2H]- 721.44227 251.8
[M]+ 700.46705 253.3
[M]- 700.46815 253.3
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.