CID 489798

2-quinolyl n-[(1s)-3-amino-1-[[(1r,2r)-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-(2-naphthylsulfanylmethyl)propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C39H41N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C39H41N5O6S/c1-39(2,3)44-36(47)29-14-8-6-13-27(29)21-33(45)32(23-51-28-18-16-24-10-4-5-12-26(24)20-28)42-37(48)31(22-34(40)46)43-38(49)50-35-19-17-25-11-7-9-15-30(25)41-35/h4-20,31-33,45H,21-23H2,1-3H3,(H2,40,46)(H,42,48)(H,43,49)(H,44,47)/t31-,32-,33+/m0/s1
InChIKey
UBVPYVLOBGALLR-XFCANUNOSA-N
Compound name
quinolin-2-yl N-[(2S)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.2778 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.28508 256.3
[M+Na]+ 730.26702 251.5
[M-H]- 706.27052 261.0
[M+NH4]+ 725.31162 251.1
[M+K]+ 746.24096 250.0
[M+H-H2O]+ 690.27506 245.0
[M+HCOO]- 752.27600 262.6
[M+CH3COO]- 766.29165 286.0
[M+Na-2H]- 728.25247 258.4
[M]+ 707.27725 258.8
[M]- 707.27835 258.8
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.