CID 469113

(2s)-n-tert-butyl-1-[(2s,4r)-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-4-(3-pyridylmethyl)pentyl]-4-(8-isoquinolylsulfonyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C38H46N6O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CN=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)S(=O)(=O)C5=CC=CC6=C5C=NC=C6
InChI
InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)32-24-44(51(49,50)34-12-6-10-26-13-15-40-22-31(26)34)17-16-43(32)23-29(45)19-28(18-25-8-7-14-39-21-25)36(47)41-35-30-11-5-4-9-27(30)20-33(35)46/h4-15,21-22,28-29,32-33,35,45-46H,16-20,23-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,32+,33-,35+/m1/s1
InChIKey
ISIDBZMPBYEFDD-JMGLEEQKSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-isoquinolin-8-ylsulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.31995 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.32723 253.4
[M+Na]+ 737.30917 249.5
[M-H]- 713.31267 257.4
[M+NH4]+ 732.35377 246.2
[M+K]+ 753.28311 246.0
[M+H-H2O]+ 697.31721 243.3
[M+HCOO]- 759.31815 250.4
[M+CH3COO]- 773.33380 279.0
[M+Na-2H]- 735.29462 253.9
[M]+ 714.31940 251.7
[M]- 714.32050 251.7
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.