CID 6482417

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

Structural Information

Molecular Formula
C43H58N8O9S
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=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C43H58N8O9S/c1-6-27(5)37(50-40(55)33(21-26(3)4)48-41(56)35-24-44-19-20-45-35)42(57)49-34(22-28-13-9-8-10-14-28)39(54)47-32(7-2)38(53)43(58)46-25-36(52)51-61(59,60)31-18-17-29-15-11-12-16-30(29)23-31/h11-12,15-20,23-24,26-28,32-34,37H,6-10,13-14,21-22,25H2,1-5H3,(H,46,58)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,51,52)/t27-,32-,33-,34-,37?/m0/s1
InChIKey
JJDMVDPGZYYIBS-GSQWHHLHSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-(naphthalen-2-ylsulfonylamino)-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

862.4047 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.41198 276.8
[M+Na]+ 885.39392 278.5
[M-H]- 861.39742 280.0
[M+NH4]+ 880.43852 279.9
[M+K]+ 901.36786 268.2
[M+H-H2O]+ 845.40196 253.1
[M+HCOO]- 907.40290 280.4
[M+CH3COO]- 921.41855 319.2
[M+Na-2H]- 883.37937 308.4
[M]+ 862.40415 322.8
[M]- 862.40525 322.8
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.