CID 6482431

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-n1-[(1s)-3-[[2-[[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonyl]amino]-2-oxoethyl]amino]-1-(2,2-difluoroethyl)-2,3-dioxopropyl]-3-cyclohexyl-

Structural Information

Molecular Formula
C42H54ClF2N11O10S2
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Cl)NC(=O)[C@H](CC(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C42H54ClF2N11O10S2/c1-5-23(4)33(52-37(61)28(17-22(2)3)50-38(62)30-20-46-15-16-47-30)39(63)51-29(18-24-9-7-6-8-10-24)36(60)49-27(19-31(44)45)34(58)40(64)48-21-32(57)56-68(65,66)42-55-54-41(67-42)53-35(59)25-11-13-26(43)14-12-25/h11-16,20,22-24,27-29,31,33H,5-10,17-19,21H2,1-4H3,(H,48,64)(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,56,57)(H,53,54,59)/t23-,27-,28-,29-,33?/m0/s1
InChIKey
XVLVWQZXXJHBRQ-BVVLSOSTSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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

1009.3153 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.3226 279.8
[M+Na]+ 1032.3045 282.5
[M-H]- 1008.3080 283.7
[M+NH4]+ 1027.3491 283.5
[M+K]+ 1048.2785 272.7
[M+H-H2O]+ 992.31256 256.4
[M+HCOO]- 1054.3135 283.5
[M+CH3COO]- 1068.3292 285.7
[M+Na-2H]- 1030.2900 308.9
[M]+ 1009.3148 329.2
[M]- 1009.3158 329.2
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.