CID 471394

[1s-(1r*,4r*,5s*)]-n-(1-(4-imidazolylmethyl)-2-oxo-3-aza-4-phenylmethyl-5-hydroxy-6- (2-(1-t-butylamino-1-oxomethyl)-4-methylphenyl)hexyl)-2-quinolinyl carboxamide

Structural Information

Molecular Formula
C38H42N6O4
SMILES
CC1=CC(=C(C=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C4=NC5=CC=CC=C5C=C4)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C38H42N6O4/c1-24-14-15-27(29(18-24)35(46)44-38(2,3)4)20-34(45)32(19-25-10-6-5-7-11-25)42-37(48)33(21-28-22-39-23-40-28)43-36(47)31-17-16-26-12-8-9-13-30(26)41-31/h5-18,22-23,32-34,45H,19-21H2,1-4H3,(H,39,40)(H,42,48)(H,43,47)(H,44,46)/t32-,33-,34+/m0/s1
InChIKey
CBWNMMWGISXRRP-DHWXLLNHSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)-4-methylphenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3268 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.33408 248.5
[M+Na]+ 669.31602 245.5
[M-H]- 645.31952 254.9
[M+NH4]+ 664.36062 243.7
[M+K]+ 685.28996 241.0
[M+H-H2O]+ 629.32406 236.2
[M+HCOO]- 691.32500 258.6
[M+CH3COO]- 705.34065 272.6
[M+Na-2H]- 667.30147 247.3
[M]+ 646.32625 247.5
[M]- 646.32735 247.5
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.