CID 515826

1,3-thiazol-5-ylmethyl ((1s,3s,4s)-1-benzyl-3-hydroxy-4-{[(2s)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methoxy]carbonyl}amino)propanoyl]amino}-5-phenylpentyl)carbamate

Structural Information

Molecular Formula
C34H41N5O6S2
SMILES
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)OCC4=CSC(=N4)C(C)C
InChI
InChI=1S/C34H41N5O6S2/c1-22(2)32-37-27(20-46-32)18-44-33(42)36-23(3)31(41)39-29(15-25-12-8-5-9-13-25)30(40)16-26(14-24-10-6-4-7-11-24)38-34(43)45-19-28-17-35-21-47-28/h4-13,17,20-23,26,29-30,40H,14-16,18-19H2,1-3H3,(H,36,42)(H,38,43)(H,39,41)/t23-,26-,29-,30-/m0/s1
InChIKey
NIVJXNLJQGAOGY-LCKUPXPRSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-[[(2S)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]propanoyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.2498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.25708 253.1
[M+Na]+ 702.23902 248.6
[M-H]- 678.24252 260.6
[M+NH4]+ 697.28362 251.0
[M+K]+ 718.21296 246.5
[M+H-H2O]+ 662.24706 243.9
[M+HCOO]- 724.24800 259.3
[M+CH3COO]- 738.26365 270.0
[M+Na-2H]- 700.22447 247.6
[M]+ 679.24925 259.1
[M]- 679.25035 259.1
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.