CID 454304

Benzyl n-[(1s)-3-amino-1-[[(1s,2r)-1-benzyl-3-[tert-butylcarbamoyl(1-phenylethyl)amino]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C35H45N5O6
SMILES
CC(C1=CC=CC=C1)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C35H45N5O6/c1-24(27-18-12-7-13-19-27)40(33(44)39-35(2,3)4)22-30(41)28(20-25-14-8-5-9-15-25)37-32(43)29(21-31(36)42)38-34(45)46-23-26-16-10-6-11-17-26/h5-19,24,28-30,41H,20-23H2,1-4H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,44)/t24?,28-,29-,30+/m0/s1
InChIKey
JWZDCFNILWOTAP-JYBLDVITSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[tert-butylcarbamoyl(1-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34428 249.9
[M+Na]+ 654.32622 241.9
[M-H]- 630.32972 255.7
[M+NH4]+ 649.37082 247.0
[M+K]+ 670.30016 243.9
[M+H-H2O]+ 614.33426 238.2
[M+HCOO]- 676.33520 264.2
[M+CH3COO]- 690.35085 278.5
[M+Na-2H]- 652.31167 244.5
[M]+ 631.33645 248.2
[M]- 631.33755 248.2
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.