CID 5480554

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(3-pyridylsulfonyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C35H45N5O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)S(=O)(=O)C5=CN=CC=C5
InChI
InChI=1S/C35H45N5O6S/c1-35(2,3)38-34(44)30-23-40(47(45,46)28-13-9-15-36-21-28)17-16-39(30)22-27(41)19-26(18-24-10-5-4-6-11-24)33(43)37-32-29-14-8-7-12-25(29)20-31(32)42/h4-15,21,26-27,30-32,41-42H,16-20,22-23H2,1-3H3,(H,37,43)(H,38,44)/t26-,27+,30+,31-,32+/m1/s1
InChIKey
DFMFLMIHIUQRSX-HNPDWQJRSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-pyridin-3-ylsulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.3091 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.31638 246.9
[M+Na]+ 686.29832 242.9
[M-H]- 662.30182 251.4
[M+NH4]+ 681.34292 242.3
[M+K]+ 702.27226 239.5
[M+H-H2O]+ 646.30636 237.2
[M+HCOO]- 708.30730 246.7
[M+CH3COO]- 722.32295 269.1
[M+Na-2H]- 684.28377 245.3
[M]+ 663.30855 244.6
[M]- 663.30965 244.6
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.