CID 25110643

(2s)-1-({[(2s)-2-benzyl-3-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-3-oxopropyl]sulfinyl}methyl)-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C35H45N5O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1CS(=O)C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)CC5=CN=CC=C5
InChI
InChI=1S/C35H45N5O4S/c1-35(2,3)38-34(43)30-22-39(21-26-12-9-15-36-20-26)16-17-40(30)24-45(44)23-28(18-25-10-5-4-6-11-25)33(42)37-32-29-14-8-7-13-27(29)19-31(32)41/h4-15,20,28,30-32,41H,16-19,21-24H2,1-3H3,(H,37,42)(H,38,43)/t28-,30+,31-,32+,45?/m1/s1
InChIKey
RRUCYFWJPAYHNY-ZHWTVAPZSA-N
Compound name
(2S)-1-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]sulfinylmethyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

631.3192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.32648 245.8
[M+Na]+ 654.30842 242.8
[M-H]- 630.31192 251.4
[M+NH4]+ 649.35302 243.5
[M+K]+ 670.28236 237.5
[M+H-H2O]+ 614.31646 234.8
[M+HCOO]- 676.31740 248.0
[M+CH3COO]- 690.33305 266.5
[M+Na-2H]- 652.29387 241.2
[M]+ 631.31865 243.6
[M]- 631.31975 243.6
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.