CID 481913

[1r*,2s*(2s*,3r*)-1-n-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[[2-(phenylamino)ethoxy]carbonyl]-l-valinamide

Structural Information

Molecular Formula
C39H55N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCCNC3=CC=CC=C3
InChI
InChI=1S/C39H55N5O7/c1-27(2)35(44-37(48)50-22-21-41-30-19-13-8-14-20-30)36(47)42-31(23-28-15-9-6-10-16-28)33(45)25-40-26-34(46)32(24-29-17-11-7-12-18-29)43-38(49)51-39(3,4)5/h6-20,27,31-35,40-41,45-46H,21-26H2,1-5H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-,33+,34+,35-/m0/s1
InChIKey
WYDBYCZYDDNYKZ-NGFPHSLCSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(2-anilinoethoxycarbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.41016 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.41744 264.7
[M+Na]+ 728.39938 253.4
[M-H]- 704.40288 267.4
[M+NH4]+ 723.44398 257.7
[M+K]+ 744.37332 255.9
[M+H-H2O]+ 688.40742 252.7
[M+HCOO]- 750.40836 275.4
[M+CH3COO]- 764.42401 288.4
[M+Na-2H]- 726.38483 292.1
[M]+ 705.40961 263.7
[M]- 705.41071 263.7
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.