CID 515830

1,3-thiazol-5-ylmethyl ((1s,2s,4s)-1-benzyl-2-hydroxy-4-{[n-({isobutyl[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)-l-alanyl]amino}-5-phenylpentyl)carbamate

Structural Information

Molecular Formula
C38H50N6O5S2
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(CC4=CSC(=N4)C(C)C)CC(C)C
InChI
InChI=1S/C38H50N6O5S2/c1-25(2)20-44(21-31-23-50-36(42-31)26(3)4)37(47)40-27(5)35(46)41-30(16-28-12-8-6-9-13-28)18-34(45)33(17-29-14-10-7-11-15-29)43-38(48)49-22-32-19-39-24-51-32/h6-15,19,23-27,30,33-34,45H,16-18,20-22H2,1-5H3,(H,40,47)(H,41,46)(H,43,48)/t27-,30-,33-,34-/m0/s1
InChIKey
LMTAQPJKAHXXDO-YNGBUGJMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.3284 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.33568 267.1
[M+Na]+ 757.31762 260.0
[M-H]- 733.32112 275.2
[M+NH4]+ 752.36222 263.2
[M+K]+ 773.29156 259.1
[M+H-H2O]+ 717.32566 257.6
[M+HCOO]- 779.32660 272.2
[M+CH3COO]- 793.34225 286.5
[M+Na-2H]- 755.30307 260.2
[M]+ 734.32785 273.3
[M]- 734.32895 273.3
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.