CID 5495603

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

Structural Information

Molecular Formula
C34H44N4O6S2
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=CC=CS5
InChI
InChI=1S/C34H44N4O6S2/c1-34(2,3)36-33(42)28-22-38(46(43,44)30-14-9-17-45-30)16-15-37(28)21-26(39)19-25(18-23-10-5-4-6-11-23)32(41)35-31-27-13-8-7-12-24(27)20-29(31)40/h4-14,17,25-26,28-29,31,39-40H,15-16,18-22H2,1-3H3,(H,35,41)(H,36,42)/t25-,26+,28+,29-,31+/m1/s1
InChIKey
DUBLLIBPEZQWQP-WUNCZRCYSA-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-thiophen-2-ylsulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.2702 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.27748 247.2
[M+Na]+ 691.25942 243.9
[M-H]- 667.26292 252.9
[M+NH4]+ 686.30402 246.7
[M+K]+ 707.23336 240.7
[M+H-H2O]+ 651.26746 241.4
[M+HCOO]- 713.26840 245.3
[M+CH3COO]- 727.28405 266.0
[M+Na-2H]- 689.24487 244.8
[M]+ 668.26965 247.2
[M]- 668.27075 247.2
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.