CID 464776

[(1s,2s)-1-benzyl-3-(-benzyl-n'-{(r)-2-[3-(2-isopropyl-thiazol-4-ylmethyl)-3-methyl-ureido]-3-methyl-butanoyl}-hydrazino)-2-hydroxy-propyl]-carbamic acid thiazol-5-ylmethyl ester

Structural Information

Molecular Formula
C36H47N7O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@H](C(C)C)C(=O)NN(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H47N7O5S2/c1-24(2)32(40-35(46)42(5)19-28-22-49-34(38-28)25(3)4)33(45)41-43(18-27-14-10-7-11-15-27)20-31(44)30(16-26-12-8-6-9-13-26)39-36(47)48-21-29-17-37-23-50-29/h6-15,17,22-25,30-32,44H,16,18-21H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)/t30-,31-,32+/m0/s1
InChIKey
AVWCQQQGIFEARM-OWHBQTKESA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[benzyl-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.308 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.31528 262.4
[M+Na]+ 744.29722 255.6
[M-H]- 720.30072 271.9
[M+NH4]+ 739.34182 259.3
[M+K]+ 760.27116 255.9
[M+H-H2O]+ 704.30526 252.4
[M+HCOO]- 766.30620 270.4
[M+CH3COO]- 780.32185 288.1
[M+Na-2H]- 742.28267 257.9
[M]+ 721.30745 268.9
[M]- 721.30855 268.9
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.