CID 515820

N1-((1s,2s,4s)-1-benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-{[[(2-cyclobutyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-l-valinamide

Structural Information

Molecular Formula
C38H48N6O5S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C5CCC5
InChI
InChI=1S/C38H48N6O5S2/c1-25(2)34(43-37(47)44(3)21-30-23-50-36(40-30)28-15-10-16-28)35(46)42-32(18-27-13-8-5-9-14-27)33(45)19-29(17-26-11-6-4-7-12-26)41-38(48)49-22-31-20-39-24-51-31/h4-9,11-14,20,23-25,28-29,32-34,45H,10,15-19,21-22H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t29-,32-,33-,34-/m0/s1
InChIKey
LBQFSDYVLBUGPU-UYDQTSAYSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[(2-cyclobutyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.31274 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.32002 271.4
[M+Na]+ 755.30196 259.6
[M-H]- 731.30546 279.7
[M+NH4]+ 750.34656 260.0
[M+K]+ 771.27590 262.7
[M+H-H2O]+ 715.31000 252.5
[M+HCOO]- 777.31094 274.2
[M+CH3COO]- 791.32659 284.3
[M+Na-2H]- 753.28741 262.4
[M]+ 732.31219 281.7
[M]- 732.31329 281.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.