CID 471494

Chembl118234

Structural Information

Molecular Formula
C37H53N7O4S
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=CC=CC=C3)O)NC(=O)N(C)CC4=CN=CS4
InChI
InChI=1S/C37H53N7O4S/c1-26(2)33(40-36(48)42(6)22-29-20-38-25-49-29)35(47)39-30(19-27-13-9-7-10-14-27)32(45)24-44-18-17-43(21-28-15-11-8-12-16-28)23-31(44)34(46)41-37(3,4)5/h7-16,20,25-26,30-33,45H,17-19,21-24H2,1-6H3,(H,39,47)(H,40,48)(H,41,46)/t30-,31-,32+,33+/m0/s1
InChIKey
JKLYXIPSHADRLM-UYEZAFAQSA-N
Compound name
(2S)-4-benzyl-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.388 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.39528 255.3
[M+Na]+ 714.37722 247.2
[M-H]- 690.38072 261.2
[M+NH4]+ 709.42182 249.5
[M+K]+ 730.35116 245.9
[M+H-H2O]+ 674.38526 244.3
[M+HCOO]- 736.38620 258.8
[M+CH3COO]- 750.40185 284.9
[M+Na-2H]- 712.36267 249.4
[M]+ 691.38745 254.1
[M]- 691.38855 254.1
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.