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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.