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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.