CID 515817

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

Structural Information

Molecular Formula
C35H44N6O5S2
SMILES
CC1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)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/C35H44N6O5S2/c1-23(2)32(40-34(44)41(4)19-28-21-47-24(3)37-28)33(43)38-27(15-25-11-7-5-8-12-25)17-31(42)30(16-26-13-9-6-10-14-26)39-35(45)46-20-29-18-36-22-48-29/h5-14,18,21-23,27,30-32,42H,15-17,19-20H2,1-4H3,(H,38,43)(H,39,45)(H,40,44)/t27-,30-,31-,32-/m0/s1
InChIKey
LQIAFVKKPRMGLH-QJANCWQKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

692.28143 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.28871 256.9
[M+Na]+ 715.27065 251.6
[M-H]- 691.27415 265.5
[M+NH4]+ 710.31525 254.7
[M+K]+ 731.24459 250.1
[M+H-H2O]+ 675.27869 247.4
[M+HCOO]- 737.27963 263.9
[M+CH3COO]- 751.29528 278.2
[M+Na-2H]- 713.25610 251.6
[M]+ 692.28088 262.7
[M]- 692.28198 262.7
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

patents stripe