CID 3013388

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

Structural Information

Molecular Formula
C26H32N6O5S2
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=C(N4)N
InChI
InChI=1S/C26H32N6O5S2/c1-17(2)13-32(39(35,36)20-8-9-21-22(11-20)30-25(27)29-21)14-24(33)23(10-18-6-4-3-5-7-18)31-26(34)37-15-19-12-28-16-38-19/h3-9,11-12,16-17,23-24,33H,10,13-15H2,1-2H3,(H,31,34)(H3,27,29,30)/t23-,24+/m0/s1
InChIKey
MSPNAOLOXUVFDK-BJKOFHAPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-3H-benzimidazol-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

572.18756 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.19484 225.1
[M+Na]+ 595.17678 226.6
[M-H]- 571.18028 230.3
[M+NH4]+ 590.22138 227.8
[M+K]+ 611.15072 223.0
[M+H-H2O]+ 555.18482 217.9
[M+HCOO]- 617.18576 231.9
[M+CH3COO]- 631.20141 251.8
[M+Na-2H]- 593.16223 225.4
[M]+ 572.18701 230.3
[M]- 572.18811 230.3
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.