CID 469255

(4r,5s,6s,7r)-hexahydro-5,6-dihydroxy-1-[[3-(1h-pyrazol-3-yl)phenyl]methyl]-3-[[3-[[2-(4-morpholinyl)ethylamino]carbonyl]phenyl]methyl]-4,7-bis(phenylmethyl)-2h-1,3-diazepin-2-one

Structural Information

Molecular Formula
C43H48N6O5
SMILES
C1COCCN1CCNC(=O)C2=CC=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C5=CC=NN5)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C43H48N6O5/c50-40-38(27-31-8-3-1-4-9-31)48(29-33-14-16-35(17-15-33)42(52)44-20-21-47-22-24-54-25-23-47)43(53)49(39(41(40)51)28-32-10-5-2-6-11-32)30-34-12-7-13-36(26-34)37-18-19-45-46-37/h1-19,26,38-41,50-51H,20-25,27-30H2,(H,44,52)(H,45,46)/t38-,39-,40+,41+/m1/s1
InChIKey
LPYYKIFMALPQIM-BHTPUMDESA-N
Compound name
4-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.3686 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.37588 275.0
[M+Na]+ 751.35782 272.3
[M-H]- 727.36132 285.4
[M+NH4]+ 746.40242 262.2
[M+K]+ 767.33176 269.6
[M+H-H2O]+ 711.36586 256.9
[M+HCOO]- 773.36680 276.4
[M+CH3COO]- 787.38245 272.7
[M+Na-2H]- 749.34327 265.0
[M]+ 728.36805 265.0
[M]- 728.36915 265.0
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.