CID 5271591

[(3r,5s)-5-[[4-[benzyl(methoxycarbonyl)amino]-2,3-dioxo-1-propyl-butyl]carbamoyl]-1-[(2r)-3-methyl-2-[[(2r)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C46H58N8O10
SMILES
CCCC(C(=O)C(=O)CN(CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C46H58N8O10/c1-7-13-34(40(56)37(55)27-53(45(61)63-6)24-30-14-9-8-10-15-30)49-42(58)36-22-33(64-46(62)52-21-18-31-16-11-12-17-32(31)25-52)26-54(36)44(60)39(29(4)5)51-43(59)38(28(2)3)50-41(57)35-23-47-19-20-48-35/h8-12,14-17,19-20,23,28-29,33-34,36,38-39H,7,13,18,21-22,24-27H2,1-6H3,(H,49,58)(H,50,57)(H,51,59)/t33-,34?,36+,38-,39-/m1/s1
InChIKey
NDALUVWAOCOEOY-STKXFTIKSA-N
Compound name
[(3R,5S)-5-[[1-[benzyl(methoxycarbonyl)amino]-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.4276 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.43488 278.5
[M+Na]+ 905.41682 279.3
[M-H]- 881.42032 280.3
[M+NH4]+ 900.46142 280.5
[M+K]+ 921.39076 268.1
[M+H-H2O]+ 865.42486 253.3
[M+HCOO]- 927.42580 280.9
[M+CH3COO]- 941.44145 320.4
[M+Na-2H]- 903.40227 299.8
[M]+ 882.42705 318.9
[M]- 882.42815 318.9
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.