CID 3011044

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

Structural Information

Molecular Formula
C41H55N5O7
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)NC(=O)CN4CCOCC4
InChI
InChI=1S/C41H55N5O7/c1-28(2)36(44-35(47)26-46-20-22-52-23-21-46)39(49)42-33(24-30-14-8-5-9-15-30)38(48)34(25-31-16-10-6-11-17-31)43-40(50)37(29(3)4)45-41(51)53-27-32-18-12-7-13-19-32/h5-19,28-29,33-34,36-38,48H,20-27H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)/t33-,34-,36-,37-,38?/m0/s1
InChIKey
LCXQLTKPMQZYEF-LEBWOUEPSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]amino]-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

729.41016 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.41744 267.9
[M+Na]+ 752.39938 254.7
[M-H]- 728.40288 273.1
[M+NH4]+ 747.44398 257.0
[M+K]+ 768.37332 257.9
[M+H-H2O]+ 712.40742 254.9
[M+HCOO]- 774.40836 273.1
[M+CH3COO]- 788.42401 292.5
[M+Na-2H]- 750.38483 258.6
[M]+ 729.40961 263.5
[M]- 729.41071 263.5
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.