CID 468036

(4s)-5-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-[[(2r,4r,5s)-2-benzyl-5-(tert-butoxycarbonylamino)-4-hydroxy-6-phenyl-hexanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C38H48N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)O
InChI
InChI=1S/C38H48N4O8/c1-38(2,3)50-37(49)42-30(22-26-15-9-5-10-16-26)32(43)24-28(21-25-13-7-4-8-14-25)35(47)40-29(19-20-33(44)45)36(48)41-31(34(39)46)23-27-17-11-6-12-18-27/h4-18,28-32,43H,19-24H2,1-3H3,(H2,39,46)(H,40,47)(H,41,48)(H,42,49)(H,44,45)/t28-,29+,30+,31+,32-/m1/s1
InChIKey
RVQIFFHNVWVIRN-GCIGRYLYSA-N
Compound name
(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2R,4R,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.3472 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.35448 259.5
[M+Na]+ 711.33642 249.5
[M-H]- 687.33992 262.1
[M+NH4]+ 706.38102 252.8
[M+K]+ 727.31036 251.9
[M+H-H2O]+ 671.34446 248.3
[M+HCOO]- 733.34540 268.5
[M+CH3COO]- 747.36105 282.8
[M+Na-2H]- 709.32187 283.2
[M]+ 688.34665 257.5
[M]- 688.34775 257.5
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

No patent data available for this compound.