CID 15693475

N'-(2-imidazolmethyl)-n-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]isoleucine amide

Structural Information

Molecular Formula
C34H47N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC=CN1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H47N5O5/c1-6-23(2)30(32(42)37-22-29-35-17-18-36-29)39-31(41)26(19-24-13-9-7-10-14-24)21-28(40)27(20-25-15-11-8-12-16-25)38-33(43)44-34(3,4)5/h7-18,23,26-28,30,40H,6,19-22H2,1-5H3,(H,35,36)(H,37,42)(H,38,43)(H,39,41)/t23-,26+,27-,28-,30-/m0/s1
InChIKey
NWXHTABVJAHYLA-LWCQALDFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S,3S)-1-(1H-imidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.3577 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.36498 244.8
[M+Na]+ 628.34692 237.8
[M-H]- 604.35042 247.3
[M+NH4]+ 623.39152 242.2
[M+K]+ 644.32086 236.6
[M+H-H2O]+ 588.35496 233.8
[M+HCOO]- 650.35590 254.3
[M+CH3COO]- 664.37155 264.3
[M+Na-2H]- 626.33237 238.4
[M]+ 605.35715 243.5
[M]- 605.35825 243.5
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.