CID 500871

Chembl366433

Structural Information

Molecular Formula
C42H45N5O7S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)NN(CC2=CC=CC=C2)C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CSC)NC(=O)OCC4=CC=CC5=C4C=CN=C5)O
InChI
InChI=1S/C42H45N5O7S/c1-28-12-10-13-29(2)39(28)53-26-37(48)46-47(24-31-16-8-5-9-17-31)41(51)38(49)35(22-30-14-6-4-7-15-30)44-40(50)36(27-55-3)45-42(52)54-25-33-19-11-18-32-23-43-21-20-34(32)33/h4-21,23,35-36,38,49H,22,24-27H2,1-3H3,(H,44,50)(H,45,52)(H,46,48)/t35-,36-,38-/m0/s1
InChIKey
YGNMRRZJWHABRJ-LYDQXETESA-N
Compound name
isoquinolin-5-ylmethyl N-[(2R)-1-[[(2S,3S)-4-[benzyl-[[2-(2,6-dimethylphenoxy)acetyl]amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.30396 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.31124 270.0
[M+Na]+ 786.29318 262.5
[M-H]- 762.29668 277.6
[M+NH4]+ 781.33778 261.7
[M+K]+ 802.26712 262.2
[M+H-H2O]+ 746.30122 256.4
[M+HCOO]- 808.30216 278.1
[M+CH3COO]- 822.31781 296.1
[M+Na-2H]- 784.27863 268.3
[M]+ 763.30341 274.1
[M]- 763.30451 274.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.