CID 479175

[(1s,2r)-1-[[(2r,4s)-2-benzyl-5-[(2s)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-pentanoyl]amino]indan-2-yl] 2-(tert-butoxycarbonylamino)-3-methyl-butanoate

Structural Information

Molecular Formula
C46H64N6O7
SMILES
CC(C)C(C(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H64N6O7/c1-30(2)39(49-44(57)59-46(6,7)8)43(56)58-38-25-33-18-12-13-19-36(33)40(38)48-41(54)34(23-31-15-10-9-11-16-31)24-35(53)28-52-22-21-51(27-32-17-14-20-47-26-32)29-37(52)42(55)50-45(3,4)5/h9-20,26,30,34-35,37-40,53H,21-25,27-29H2,1-8H3,(H,48,54)(H,49,57)(H,50,55)/t34-,35+,37+,38-,39?,40+/m1/s1
InChIKey
YRWJGOUGZKIXLQ-RXTJKJPQSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

812.48364 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.49092 269.6
[M+Na]+ 835.47286 275.3
[M-H]- 811.47636 269.8
[M+NH4]+ 830.51746 272.3
[M+K]+ 851.44680 263.5
[M+H-H2O]+ 795.48090 245.8
[M+HCOO]- 857.48184 273.2
[M+CH3COO]- 871.49749 305.0
[M+Na-2H]- 833.45831 288.7
[M]+ 812.48309 302.9
[M]- 812.48419 302.9
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.