CID 5481255

(2s)-n-(3-{(4s)-3-aza-4-[n-(tert-butyl)carbamoyl]bicyclo[4.4.0]dec-3-yl}(1s,2r)-2-hydroxy-1-benzylpropyl)-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C40H59N5O6
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H59N5O6/c1-26(2)35(43-36(47)27(3)41-39(50)51-25-29-17-11-8-12-18-29)38(49)42-32(21-28-15-9-7-10-16-28)34(46)24-45-23-31-20-14-13-19-30(31)22-33(45)37(48)44-40(4,5)6/h7-12,15-18,26-27,30-35,46H,13-14,19-25H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t27-,30-,31+,32-,33-,34+,35-/m0/s1
InChIKey
NLQXZHYIEMCWEN-VCFFQIQFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.44653 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.45381 259.7
[M+Na]+ 728.43575 248.0
[M-H]- 704.43925 261.8
[M+NH4]+ 723.48035 253.3
[M+K]+ 744.40969 249.4
[M+H-H2O]+ 688.44379 249.2
[M+HCOO]- 750.44473 261.9
[M+CH3COO]- 764.46038 291.1
[M+Na-2H]- 726.42120 251.6
[M]+ 705.44598 253.3
[M]- 705.44708 253.3
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.