CID 471508

Chembl262153

Structural Information

Molecular Formula
C39H56N6O7S
SMILES
CC1=NC=C(S1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O
InChI
InChI=1S/C39H56N6O7S/c1-25(2)35(42-38(49)52-24-29-20-40-26(3)53-29)37(48)41-30(18-27-12-10-9-11-13-27)32(46)23-45-17-16-44(22-31(45)36(47)43-39(4,5)6)21-28-14-15-33(50-7)34(19-28)51-8/h9-15,19-20,25,30-32,35,46H,16-18,21-24H2,1-8H3,(H,41,48)(H,42,49)(H,43,47)/t30-,31-,32+,35-/m0/s1
InChIKey
RGAGZMJAXHYJCL-XREYCITQSA-N
Compound name
(2-methyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.3931 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.40038 269.8
[M+Na]+ 775.38232 262.3
[M-H]- 751.38582 274.8
[M+NH4]+ 770.42692 261.4
[M+K]+ 791.35626 262.3
[M+H-H2O]+ 735.39036 259.1
[M+HCOO]- 797.39130 271.3
[M+CH3COO]- 811.40695 292.9
[M+Na-2H]- 773.36777 261.8
[M]+ 752.39255 273.5
[M]- 752.39365 273.5
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.