CID 3013365

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

Structural Information

Molecular Formula
C34H39N5O5S2
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=CN4CCC5=CC=CC=C5
InChI
InChI=1S/C34H39N5O5S2/c1-25(2)20-39(21-33(40)31(17-27-11-7-4-8-12-27)37-34(41)44-22-28-19-35-24-45-28)46(42,43)29-13-14-30-32(18-29)38(23-36-30)16-15-26-9-5-3-6-10-26/h3-14,18-19,23-25,31,33,40H,15-17,20-22H2,1-2H3,(H,37,41)/t31-,33+/m0/s1
InChIKey
KIUVTWBYVPXZDQ-CQTOTRCISA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-phenylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.23926 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.24654 249.0
[M+Na]+ 684.22848 249.7
[M-H]- 660.23198 258.1
[M+NH4]+ 679.27308 248.8
[M+K]+ 700.20242 245.6
[M+H-H2O]+ 644.23652 240.4
[M+HCOO]- 706.23746 255.7
[M+CH3COO]- 720.25311 266.3
[M+Na-2H]- 682.21393 248.1
[M]+ 661.23871 257.1
[M]- 661.23981 257.1
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.