CID 464775

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

Structural Information

Molecular Formula
C36H47N7O6S
SMILES
CC(C)C1=NC(=CO1)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/C36H47N7O6S/c1-24(2)32(40-35(46)42(5)19-28-21-48-34(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)49-22-29-17-37-23-50-29/h6-15,17,21,23-25,30-32,44H,16,18-20,22H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)/t30-,31-,32+/m0/s1
InChIKey
RWQWEKNQGFNBGU-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-oxazol-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

705.3309 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.33818 265.1
[M+Na]+ 728.32012 258.0
[M-H]- 704.32362 276.3
[M+NH4]+ 723.36472 260.6
[M+K]+ 744.29406 261.1
[M+H-H2O]+ 688.32816 253.9
[M+HCOO]- 750.32910 277.7
[M+CH3COO]- 764.34475 288.7
[M+Na-2H]- 726.30557 259.1
[M]+ 705.33035 272.2
[M]- 705.33145 272.2
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.