CID 15693474

N'-(2-pyridinylmethyl)-n-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]isoleucine amide

Structural Information

Molecular Formula
C36H48N4O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H48N4O5/c1-6-25(2)32(34(43)38-24-29-19-13-14-20-37-29)40-33(42)28(21-26-15-9-7-10-16-26)23-31(41)30(22-27-17-11-8-12-18-27)39-35(44)45-36(3,4)5/h7-20,25,28,30-32,41H,6,21-24H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t25-,28+,30-,31-,32-/m0/s1
InChIKey
VJAWKJHMJRYXSC-UQRXFBRVSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.3625 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.36978 250.2
[M+Na]+ 639.35172 243.1
[M-H]- 615.35522 253.9
[M+NH4]+ 634.39632 246.9
[M+K]+ 655.32566 242.0
[M+H-H2O]+ 599.35976 238.2
[M+HCOO]- 661.36070 260.7
[M+CH3COO]- 675.37635 269.7
[M+Na-2H]- 637.33717 244.6
[M]+ 616.36195 249.8
[M]- 616.36305 249.8
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.