CID 467728

Chembl131268

Structural Information

Molecular Formula
C39H39N5O7
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NCC#N)CC4=CC(=CC=C4)C(=O)NCC(=O)O)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C39H39N5O7/c40-17-18-41-37(49)30-15-7-13-28(19-30)24-43-32(21-26-9-3-1-4-10-26)35(47)36(48)33(22-27-11-5-2-6-12-27)44(39(43)51)25-29-14-8-16-31(20-29)38(50)42-23-34(45)46/h1-16,19-20,32-33,35-36,47-48H,18,21-25H2,(H,41,49)(H,42,50)(H,45,46)/t32-,33-,35+,36+/m1/s1
InChIKey
ZMYUVMXCSCTAQG-IHIHPJAWSA-N
Compound name
2-[[3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(cyanomethylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.285 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.29228 272.3
[M+Na]+ 712.27422 272.5
[M-H]- 688.27772 277.2
[M+NH4]+ 707.31882 264.5
[M+K]+ 728.24816 272.0
[M+H-H2O]+ 672.28226 252.8
[M+HCOO]- 734.28320 277.6
[M+CH3COO]- 748.29885 276.9
[M+Na-2H]- 710.25967 263.7
[M]+ 689.28445 261.7
[M]- 689.28555 261.7
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.