CID 471885

(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-carbamoylpropanamide

Structural Information

Molecular Formula
C39H56N6O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)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/C39H56N6O7/c1-25(41-38(51)52-24-27-15-9-6-10-16-27)35(48)43-31(21-34(40)47)36(49)42-30(19-26-13-7-5-8-14-26)33(46)23-45-22-29-18-12-11-17-28(29)20-32(45)37(50)44-39(2,3)4/h5-10,13-16,25,28-33,46H,11-12,17-24H2,1-4H3,(H2,40,47)(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t25-,28-,29+,30-,31-,32-,33+/m0/s1
InChIKey
MKLKAQORPIHJCQ-XDMIDJJBSA-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]-4-amino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.421 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.42828 259.1
[M+Na]+ 743.41022 260.9
[M-H]- 719.41372 259.2
[M+NH4]+ 738.45482 261.3
[M+K]+ 759.38416 254.1
[M+H-H2O]+ 703.41826 236.3
[M+HCOO]- 765.41920 262.3
[M+CH3COO]- 779.43485 295.3
[M+Na-2H]- 741.39567 289.6
[M]+ 720.42045 293.3
[M]- 720.42155 293.3
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.