CID 481810

(2s)-n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-[[(2s)-2-(tert-butylamino)-3-phenyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]-2-(tert-butylamino)-3-phenyl-propanamide

Structural Information

Molecular Formula
C46H63N5O4
SMILES
CC(C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(C)(C)C)O)O
InChI
InChI=1S/C46H63N5O4/c1-45(2,3)50-39(29-35-23-15-9-16-24-35)43(54)48-37(27-33-19-11-7-12-20-33)41(52)31-47-32-42(53)38(28-34-21-13-8-14-22-34)49-44(55)40(51-46(4,5)6)30-36-25-17-10-18-26-36/h7-26,37-42,47,50-53H,27-32H2,1-6H3,(H,48,54)(H,49,55)/t37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
ZOTFBINZPKWFSQ-AZOCGYLKSA-N
Compound name
(2S)-2-(tert-butylamino)-N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.488 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.49528 271.0
[M+Na]+ 772.47722 258.4
[M-H]- 748.48072 275.6
[M+NH4]+ 767.52182 261.9
[M+K]+ 788.45116 257.9
[M+H-H2O]+ 732.48526 258.7
[M+HCOO]- 794.48620 279.1
[M+CH3COO]- 808.50185 297.8
[M+Na-2H]- 770.46267 266.9
[M]+ 749.48745 266.7
[M]- 749.48855 266.7
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.