CID 5482006

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

Structural Information

Molecular Formula
C38H47N5O4S
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)CC5=CC6=C(S5)N=CC=C6
InChI
InChI=1S/C38H47N5O4S/c1-38(2,3)41-36(47)32-24-42(23-30-20-27-13-9-15-39-37(27)48-30)16-17-43(32)22-29(44)19-28(18-25-10-5-4-6-11-25)35(46)40-34-31-14-8-7-12-26(31)21-33(34)45/h4-15,20,28-29,32-34,44-45H,16-19,21-24H2,1-3H3,(H,40,46)(H,41,47)/t28-,29+,32+,33-,34+/m1/s1
InChIKey
AIUFCENHONWFHI-CSKOYSJUSA-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-(thieno[2,3-b]pyridin-2-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.3349 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.34218 250.8
[M+Na]+ 692.32412 248.3
[M-H]- 668.32762 257.3
[M+NH4]+ 687.36872 249.6
[M+K]+ 708.29806 243.5
[M+H-H2O]+ 652.33216 241.9
[M+HCOO]- 714.33310 252.6
[M+CH3COO]- 728.34875 251.7
[M+Na-2H]- 690.30957 245.6
[M]+ 669.33435 250.6
[M]- 669.33545 250.6
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.