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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.