CID 467990

Chembl333386

Structural Information

Molecular Formula
C37H50N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)39-29(21-25-13-9-8-10-14-25)30(44)23-43(42-34(46)32(37(3,4)5)41-36(48)50-7)22-26-16-18-27(19-17-26)28-15-11-12-20-38-28/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t29-,30-,31-,32+/m0/s1
InChIKey
VJVDUCVRWNDZEP-RTNMLALUSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

690.3741 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.38138 260.9
[M+Na]+ 713.36332 252.3
[M-H]- 689.36682 266.3
[M+NH4]+ 708.40792 254.9
[M+K]+ 729.33726 256.2
[M+H-H2O]+ 673.37136 248.8
[M+HCOO]- 735.37230 273.3
[M+CH3COO]- 749.38795 290.2
[M+Na-2H]- 711.34877 287.6
[M]+ 690.37355 262.5
[M]- 690.37465 262.5
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

patents stripe