CID 515825

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

Structural Information

Molecular Formula
C39H50N6O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](C[C@H](CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O
InChI
InChI=1S/C39H50N6O5S2/c1-25(2)35(44-38(48)45(31-15-16-31)21-30-23-51-37(41-30)26(3)4)36(47)43-33(18-28-13-9-6-10-14-28)34(46)19-29(17-27-11-7-5-8-12-27)42-39(49)50-22-32-20-40-24-52-32/h5-14,20,23-26,29,31,33-35,46H,15-19,21-22H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t29-,33-,34-,35-/m0/s1
InChIKey
QMVLHLXYEJEQJU-HNJBERQJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]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

746.3284 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.33568 242.1
[M+Na]+ 769.31762 236.4
[M-H]- 745.32112 252.4
[M+NH4]+ 764.36222 234.2
[M+K]+ 785.29156 233.9
[M+H-H2O]+ 729.32566 235.7
[M+HCOO]- 791.32660 249.0
[M+CH3COO]- 805.34225 286.1
[M+Na-2H]- 767.30307 237.7
[M]+ 746.32785 250.0
[M]- 746.32895 250.0
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.