CID 3011041

Benzyl n-[(1s)-1-[[(1s,3s)-3-[[(2s)-2-amino-3-methyl-butanoyl]amino]-1-benzyl-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C35H46N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)N
InChI
InChI=1S/C35H46N4O5/c1-23(2)30(36)33(41)37-28(20-25-14-8-5-9-15-25)32(40)29(21-26-16-10-6-11-17-26)38-34(42)31(24(3)4)39-35(43)44-22-27-18-12-7-13-19-27/h5-19,23-24,28-32,40H,20-22,36H2,1-4H3,(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-,31-,32?/m0/s1
InChIKey
WAXUOACWNLSGAU-XXTGDAMSSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3468 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35408 248.8
[M+Na]+ 625.33602 240.5
[M-H]- 601.33952 253.0
[M+NH4]+ 620.38062 246.6
[M+K]+ 641.30996 240.8
[M+H-H2O]+ 585.34406 237.3
[M+HCOO]- 647.34500 260.8
[M+CH3COO]- 661.36065 271.5
[M+Na-2H]- 623.32147 239.1
[M]+ 602.34625 245.5
[M]- 602.34735 245.5
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.