CID 5481995

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

Structural Information

Molecular Formula
C39H49N5O4
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=CNC6=CC=CC=C65
InChI
InChI=1S/C39H49N5O4/c1-39(2,3)42-38(48)34-25-43(23-29-22-40-33-16-10-9-14-31(29)33)17-18-44(34)24-30(45)20-28(19-26-11-5-4-6-12-26)37(47)41-36-32-15-8-7-13-27(32)21-35(36)46/h4-16,22,28,30,34-36,40,45-46H,17-21,23-25H2,1-3H3,(H,41,47)(H,42,48)/t28-,30+,34+,35-,36+/m1/s1
InChIKey
ZAFZTRIEIZFEAR-DMKVVCBQSA-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-(1H-indol-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.3785 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.38578 249.2
[M+Na]+ 674.36772 245.3
[M-H]- 650.37122 254.7
[M+NH4]+ 669.41232 247.1
[M+K]+ 690.34166 239.8
[M+H-H2O]+ 634.37576 238.8
[M+HCOO]- 696.37670 253.2
[M+CH3COO]- 710.39235 269.8
[M+Na-2H]- 672.35317 243.0
[M]+ 651.37795 244.6
[M]- 651.37905 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.