CID 471339

(2s)-n-(3-{(2s)-2-[n-(3-pyridylmethyl)carbamoyl]pyrrolidinyl}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide

Structural Information

Molecular Formula
C33H38N6O7
SMILES
C1C[C@H](N(C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C33H38N6O7/c34-28(40)18-26(38-33(45)46-21-23-11-5-2-6-12-23)30(42)37-25(17-22-9-3-1-4-10-22)29(41)32(44)39-16-8-14-27(39)31(43)36-20-24-13-7-15-35-19-24/h1-7,9-13,15,19,25-27,29,41H,8,14,16-18,20-21H2,(H2,34,40)(H,36,43)(H,37,42)(H,38,45)/t25-,26-,27-,29-/m0/s1
InChIKey
BPOOKNPEJZKEAF-QFVIIZQESA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[(2S)-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2802 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.28748 237.4
[M+Na]+ 653.26942 229.7
[M-H]- 629.27292 243.6
[M+NH4]+ 648.31402 232.7
[M+K]+ 669.24336 229.9
[M+H-H2O]+ 613.27746 225.1
[M+HCOO]- 675.27840 249.6
[M+CH3COO]- 689.29405 270.3
[M+Na-2H]- 651.25487 231.8
[M]+ 630.27965 233.0
[M]- 630.28075 233.0
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.