CID 3013363

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

Structural Information

Molecular Formula
C30H39N5O5S2
SMILES
CC(C)CN1C=NC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O)CC(C)C
InChI
InChI=1S/C30H39N5O5S2/c1-21(2)15-34-19-32-26-11-10-25(13-28(26)34)42(38,39)35(16-22(3)4)17-29(36)27(12-23-8-6-5-7-9-23)33-30(37)40-18-24-14-31-20-41-24/h5-11,13-14,19-22,27,29,36H,12,15-18H2,1-4H3,(H,33,37)/t27-,29+/m0/s1
InChIKey
CGLMHNOECRTDHS-LMSSTIIKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-methylpropyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.23926 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.24654 241.6
[M+Na]+ 636.22848 242.4
[M-H]- 612.23198 248.0
[M+NH4]+ 631.27308 243.8
[M+K]+ 652.20242 239.6
[M+H-H2O]+ 596.23652 233.9
[M+HCOO]- 658.23746 247.1
[M+CH3COO]- 672.25311 260.3
[M+Na-2H]- 634.21393 238.9
[M]+ 613.23871 250.7
[M]- 613.23981 250.7
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.