CID 446120

2-[(1r,3s,4s)-1-benzyl-4-[n-(benzyloxycarbonyl)-l-valyl]amino-3-phenylpentyl]-4(5)-(2-methylpropionyl)imidazole

Structural Information

Molecular Formula
C38H46N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(=O)C(C)C)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1
InChIKey
RQAVEWKEUKIFLD-LVPKLHHISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

638.3468 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35408 252.0
[M+Na]+ 661.33602 257.2
[M+NH4]+ 656.38062 252.3
[M+K]+ 677.30996 256.3
[M-H]- 637.33952 255.0
[M+Na-2H]- 659.32147 256.4
[M]+ 638.34625 252.8
[M]- 638.34735 252.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe