CID 500870

Chembl172850

Structural Information

Molecular Formula
C40H41N5O7S
SMILES
CC1=C(C=CC=C1O)C(=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/C40H41N5O7S/c1-26-31(17-10-18-35(26)46)37(48)44-45(23-28-13-7-4-8-14-28)39(50)36(47)33(21-27-11-5-3-6-12-27)42-38(49)34(25-53-2)43-40(51)52-24-30-16-9-15-29-22-41-20-19-32(29)30/h3-20,22,33-34,36,46-47H,21,23-25H2,1-2H3,(H,42,49)(H,43,51)(H,44,48)/t33-,34-,36-/m0/s1
InChIKey
YEIHIAKNVFDXRE-IUKTVIPNSA-N
Compound name
isoquinolin-5-ylmethyl N-[(2R)-1-[[(2S,3S)-4-[benzyl-[(3-hydroxy-2-methylbenzoyl)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

735.27264 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.27992 260.7
[M+Na]+ 758.26186 253.7
[M-H]- 734.26536 267.5
[M+NH4]+ 753.30646 252.9
[M+K]+ 774.23580 253.2
[M+H-H2O]+ 718.26990 247.9
[M+HCOO]- 780.27084 268.2
[M+CH3COO]- 794.28649 289.5
[M+Na-2H]- 756.24731 259.7
[M]+ 735.27209 262.7
[M]- 735.27319 262.7
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.