CID 471386

3-{(2s)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-n-{[n-(tert-butyl)carbamoyl]methyl}-2-hydroxy-n-indan-2-yl-4-phenylbutanamide

Structural Information

Molecular Formula
C37H45N5O7
SMILES
CC(C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C37H45N5O7/c1-37(2,3)41-32(44)22-42(28-19-26-16-10-11-17-27(26)20-28)35(47)33(45)29(18-24-12-6-4-7-13-24)39-34(46)30(21-31(38)43)40-36(48)49-23-25-14-8-5-9-15-25/h4-17,28-30,33,45H,18-23H2,1-3H3,(H2,38,43)(H,39,46)(H,40,48)(H,41,44)/t29-,30-,33-/m0/s1
InChIKey
GJWUNHFFNSMMCG-NGCAANIMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[2-(tert-butylamino)-2-oxoethyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.3319 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.33918 252.7
[M+Na]+ 694.32112 243.9
[M-H]- 670.32462 259.4
[M+NH4]+ 689.36572 250.6
[M+K]+ 710.29506 246.8
[M+H-H2O]+ 654.32916 242.6
[M+HCOO]- 716.33010 265.5
[M+CH3COO]- 730.34575 285.0
[M+Na-2H]- 692.30657 247.5
[M]+ 671.33135 251.1
[M]- 671.33245 251.1
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.