CID 6482424

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-3-[[2-[[(3,5-dichlorophenyl)sulfonyl]amino]-2-oxoethyl]amino]-1-ethyl-2,3-dioxopropyl]-

Structural Information

Molecular Formula
C39H54Cl2N8O9S
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C39H54Cl2N8O9S/c1-6-23(5)33(48-36(53)29(15-22(3)4)46-37(54)31-20-42-13-14-43-31)38(55)47-30(16-24-11-9-8-10-12-24)35(52)45-28(7-2)34(51)39(56)44-21-32(50)49-59(57,58)27-18-25(40)17-26(41)19-27/h13-14,17-20,22-24,28-30,33H,6-12,15-16,21H2,1-5H3,(H,44,56)(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,50)/t23-,28-,29-,30-,33?/m0/s1
InChIKey
WQJCWOJNLIJQKF-WCDBKBEFSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[(3,5-dichlorophenyl)sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.31116 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.31844 249.4
[M+Na]+ 903.30038 251.7
[M-H]- 879.30388 253.1
[M+NH4]+ 898.34498 252.9
[M+K]+ 919.27432 240.9
[M+H-H2O]+ 863.30842 227.9
[M+HCOO]- 925.30936 254.0
[M+CH3COO]- 939.32501 316.3
[M+Na-2H]- 901.28583 284.5
[M]+ 880.31061 292.5
[M]- 880.31171 292.5
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

No patent data available for this compound.