CID 5480854

Chembl66399

Structural Information

Molecular Formula
C37H50N6O6
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(C)(C)C
InChI
InChI=1S/C37H50N6O6/c1-6-25(7-2)40-33(46)20-26(37(3,4)5)34(47)39-22-31(44)29(19-23-13-9-8-10-14-23)42-36(49)30(21-32(38)45)43-35(48)28-18-17-24-15-11-12-16-27(24)41-28/h8-18,25-26,29-31,44H,6-7,19-22H2,1-5H3,(H2,38,45)(H,39,47)(H,40,46)(H,42,49)(H,43,48)/t26-,29-,30-,31+/m0/s1
InChIKey
IPFUGNDHFBFCLN-GFOCBTRVSA-N
Compound name
(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-tert-butyl-N'-pentan-3-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3792 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.38648 258.6
[M+Na]+ 697.36842 250.1
[M-H]- 673.37192 259.5
[M+NH4]+ 692.41302 253.5
[M+K]+ 713.34236 251.8
[M+H-H2O]+ 657.37646 248.1
[M+HCOO]- 719.37740 267.3
[M+CH3COO]- 733.39305 288.5
[M+Na-2H]- 695.35387 281.6
[M]+ 674.37865 257.1
[M]- 674.37975 257.1
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.