CID 475496

(2s)-n-{3-[(2s)-3-methyl-n-benzyl-2-(3-pyridylcarbonylamino)butanoylamino]-2-hydroxy-3-phenylthiopropyl}-3-methyl-n-benzyl-2-(3-pyridylcarbonylamino)butanamide

Structural Information

Molecular Formula
C45H50N6O5S
SMILES
CC(C)[C@@H](C(=O)N(CC1=CC=CC=C1)CC(C(N(CC2=CC=CC=C2)C(=O)[C@H](C(C)C)NC(=O)C3=CN=CC=C3)SC4=CC=CC=C4)O)NC(=O)C5=CN=CC=C5
InChI
InChI=1S/C45H50N6O5S/c1-31(2)39(48-41(53)35-20-14-24-46-26-35)43(55)50(28-33-16-8-5-9-17-33)30-38(52)45(57-37-22-12-7-13-23-37)51(29-34-18-10-6-11-19-34)44(56)40(32(3)4)49-42(54)36-21-15-25-47-27-36/h5-27,31-32,38-40,45,52H,28-30H2,1-4H3,(H,48,53)(H,49,54)/t38?,39-,40-,45?/m0/s1
InChIKey
JEQRPQSWHLHITF-LDIRLYSCSA-N
Compound name
N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-2-hydroxy-3-phenylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.3563 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.36358 268.2
[M+Na]+ 809.34552 257.1
[M-H]- 785.34902 277.0
[M+NH4]+ 804.39012 256.4
[M+K]+ 825.31946 257.3
[M+H-H2O]+ 769.35356 254.5
[M+HCOO]- 831.35450 273.4
[M+CH3COO]- 845.37015 301.1
[M+Na-2H]- 807.33097 264.3
[M]+ 786.35575 268.6
[M]- 786.35685 268.6
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.