CID 471432

Chembl119909

Structural Information

Molecular Formula
C34H50N8O4S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CN=CS3)O)NC(=O)N(C)CC4=CN=CS4
InChI
InChI=1S/C34H50N8O4S2/c1-23(2)30(38-33(46)40(6)17-25-15-35-21-47-25)32(45)37-27(14-24-10-8-7-9-11-24)29(43)20-42-13-12-41(18-26-16-36-22-48-26)19-28(42)31(44)39-34(3,4)5/h7-11,15-16,21-23,27-30,43H,12-14,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,44)/t27-,28-,29+,30-/m0/s1
InChIKey
NKWHEVVBYAUGES-ZXYZSCNASA-N
Compound name
(2S)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

698.33966 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.34694 250.2
[M+Na]+ 721.32888 244.5
[M-H]- 697.33238 256.4
[M+NH4]+ 716.37348 246.0
[M+K]+ 737.30282 242.9
[M+H-H2O]+ 681.33692 241.7
[M+HCOO]- 743.33786 251.1
[M+CH3COO]- 757.35351 280.5
[M+Na-2H]- 719.31433 245.8
[M]+ 698.33911 252.3
[M]- 698.34021 252.3
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