CID 3013364

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

Structural Information

Molecular Formula
C27H33N5O5S2
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=CN4C
InChI
InChI=1S/C27H33N5O5S2/c1-19(2)14-32(39(35,36)22-9-10-23-25(12-22)31(3)17-29-23)15-26(33)24(11-20-7-5-4-6-8-20)30-27(34)37-16-21-13-28-18-38-21/h4-10,12-13,17-19,24,26,33H,11,14-16H2,1-3H3,(H,30,34)/t24-,26+/m0/s1
InChIKey
SSCFIGJLQJQOCU-AZGAKELHSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(3-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.1923 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.19958 231.0
[M+Na]+ 594.18152 233.7
[M-H]- 570.18502 238.0
[M+NH4]+ 589.22612 235.1
[M+K]+ 610.15546 230.5
[M+H-H2O]+ 554.18956 223.4
[M+HCOO]- 616.19050 238.5
[M+CH3COO]- 630.20615 251.5
[M+Na-2H]- 592.16697 230.0
[M]+ 571.19175 239.7
[M]- 571.19285 239.7
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.