CID 5479278

Chembl94316

Structural Information

Molecular Formula
C30H39N5O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=NC=CN3)C(=O)N)O
InChI
InChI=1S/C30H39N5O5/c1-30(2,3)40-29(39)35-23(17-21-12-8-5-9-13-21)25(36)18-22(16-20-10-6-4-7-11-20)28(38)34-24(27(31)37)19-26-32-14-15-33-26/h4-15,22-25,36H,16-19H2,1-3H3,(H2,31,37)(H,32,33)(H,34,38)(H,35,39)/t22-,23+,24+,25+/m1/s1
InChIKey
RZVKOIRYWQKWJR-ROHNOIKCSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.2951 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.30238 229.0
[M+Na]+ 572.28432 224.0
[M-H]- 548.28782 231.6
[M+NH4]+ 567.32892 228.4
[M+K]+ 588.25826 222.3
[M+H-H2O]+ 532.29236 218.3
[M+HCOO]- 594.29330 240.2
[M+CH3COO]- 608.30895 252.7
[M+Na-2H]- 570.26977 224.3
[M]+ 549.29455 226.1
[M]- 549.29565 226.1
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.