CID 6481896

{(1s,2r,3s,4r)-1-benzyl-4-[(s)-1-((s)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-2,3-dihydroxy-5-phenyl-pentyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C39H52N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C39H52N4O7/c1-25(2)21-32(37(48)41-31(35(40)46)24-28-19-13-8-14-20-28)42-36(47)29(22-26-15-9-6-10-16-26)33(44)34(45)30(23-27-17-11-7-12-18-27)43-38(49)50-39(3,4)5/h6-20,25,29-34,44-45H,21-24H2,1-5H3,(H2,40,46)(H,41,48)(H,42,47)(H,43,49)/t29-,30+,31+,32+,33+,34-/m1/s1
InChIKey
IMAKBTDMSIZANL-VVKYJGRVSA-N
Compound name
tert-butyl N-[(2S,3R,4S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.3836 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.39088 261.9
[M+Na]+ 711.37282 251.3
[M-H]- 687.37632 264.4
[M+NH4]+ 706.41742 255.4
[M+K]+ 727.34676 254.0
[M+H-H2O]+ 671.38086 251.2
[M+HCOO]- 733.38180 269.4
[M+CH3COO]- 747.39745 284.6
[M+Na-2H]- 709.35827 251.9
[M]+ 688.38305 259.2
[M]- 688.38415 259.2
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.