CID 3013361

1,3-thiazol-5-ylmethyl {(1s,2r)-1-benzyl-3-[[(1-benzyl-1h-benzimidazol-6-yl)sulfonyl](isobutyl)amino]-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C33H37N5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CN4CC5=CC=CC=C5
InChI
InChI=1S/C33H37N5O5S2/c1-24(2)18-38(45(41,42)28-13-14-29-31(16-28)37(22-35-29)19-26-11-7-4-8-12-26)20-32(39)30(15-25-9-5-3-6-10-25)36-33(40)43-21-27-17-34-23-44-27/h3-14,16-17,22-24,30,32,39H,15,18-21H2,1-2H3,(H,36,40)/t30-,32+/m0/s1
InChIKey
YQWMLNSXRJMSNJ-XDFJSJKPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(3-benzylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.22363 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.23091 245.5
[M+Na]+ 670.21285 246.6
[M-H]- 646.21635 254.8
[M+NH4]+ 665.25745 245.9
[M+K]+ 686.18679 242.7
[M+H-H2O]+ 630.22089 237.0
[M+HCOO]- 692.22183 252.5
[M+CH3COO]- 706.23748 263.7
[M+Na-2H]- 668.19830 244.9
[M]+ 647.22308 253.4
[M]- 647.22418 253.4
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.