CID 467993

Chembl113943

Structural Information

Molecular Formula
C37H50N6O7
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O
InChI
InChI=1S/C37H50N6O7/c1-7-50-37(48)41-33(25(4)5)35(46)42-43(22-27-16-18-28(19-17-27)29-15-11-12-20-38-29)23-31(44)30(21-26-13-9-8-10-14-26)39-34(45)32(24(2)3)40-36(47)49-6/h8-20,24-25,30-33,44H,7,21-23H2,1-6H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33-/m0/s1
InChIKey
TYMKNDASUSQXAT-YRCZKMHPSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
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 263.6
[M+Na]+ 713.36332 254.3
[M-H]- 689.36682 268.7
[M+NH4]+ 708.40792 257.2
[M+K]+ 729.33726 258.1
[M+H-H2O]+ 673.37136 250.8
[M+HCOO]- 735.37230 276.5
[M+CH3COO]- 749.38795 291.2
[M+Na-2H]- 711.34877 255.5
[M]+ 690.37355 265.2
[M]- 690.37465 265.2
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