CID 3011049

(2s)-n-[(1s,3s)-1-benzyl-3-[[(2s)-2-(benzylcarbamoylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-2-(benzylcarbamoylamino)-3-methyl-butanamide

Structural Information

Molecular Formula
C43H54N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)NCC3=CC=CC=C3)O)NC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C43H54N6O5/c1-29(2)37(48-42(53)44-27-33-21-13-7-14-22-33)40(51)46-35(25-31-17-9-5-10-18-31)39(50)36(26-32-19-11-6-12-20-32)47-41(52)38(30(3)4)49-43(54)45-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,50H,25-28H2,1-4H3,(H,46,51)(H,47,52)(H2,44,48,53)(H2,45,49,54)/t35-,36-,37-,38-/m0/s1
InChIKey
AOOFTESQRXZPMM-ZQWQDMLBSA-N
Compound name
(2S)-2-(benzylcarbamoylamino)-N-[(2S,4S)-4-[[(2S)-2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.4156 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.42288 270.1
[M+Na]+ 757.40482 257.5
[M-H]- 733.40832 276.4
[M+NH4]+ 752.44942 261.5
[M+K]+ 773.37876 259.0
[M+H-H2O]+ 717.41286 257.1
[M+HCOO]- 779.41380 282.3
[M+CH3COO]- 793.42945 298.4
[M+Na-2H]- 755.39027 305.9
[M]+ 734.41505 265.2
[M]- 734.41615 265.2
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.