CID 515831

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

Structural Information

Molecular Formula
C38H50N6O5S2
SMILES
CCCCN(CC1=CSC(=N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C38H50N6O5S2/c1-5-6-17-44(22-31-24-50-36(42-31)26(2)3)37(47)40-27(4)35(46)41-30(18-28-13-9-7-10-14-28)20-34(45)33(19-29-15-11-8-12-16-29)43-38(48)49-23-32-21-39-25-51-32/h7-16,21,24-27,30,33-34,45H,5-6,17-20,22-23H2,1-4H3,(H,40,47)(H,41,46)(H,43,48)/t27-,30-,33-,34-/m0/s1
InChIKey
WQZBEEDUIGIENS-YNGBUGJMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[butyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-3-hydroxy-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

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.33568 267.2
[M+Na]+ 757.31762 260.5
[M-H]- 733.32112 275.2
[M+NH4]+ 752.36222 263.3
[M+K]+ 773.29156 258.7
[M+H-H2O]+ 717.32566 257.3
[M+HCOO]- 779.32660 273.3
[M+CH3COO]- 793.34225 285.7
[M+Na-2H]- 755.30307 261.0
[M]+ 734.32785 273.7
[M]- 734.32895 273.7
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.