CID 5480556

5-[2(s)-[(1,1-dimethylethyl)aminocarbonyl]-4-[[(1,1-dimethylyethoxy)carbonyl]-methyl]-1-piperazinyl]-4(s)-hydroxy-n-(2(r)-hydroxy-1(s)-indanyl)-2(r)-(phenylmethyl)pentanamide

Structural Information

Molecular Formula
C35H50N4O6
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)C(=O)OC(C)(C)C
InChI
InChI=1S/C35H50N4O6/c1-34(2,3)37-32(43)28-22-39(33(44)45-35(4,5)6)17-16-38(28)21-26(40)19-25(18-23-12-8-7-9-13-23)31(42)36-30-27-15-11-10-14-24(27)20-29(30)41/h7-15,25-26,28-30,40-41H,16-22H2,1-6H3,(H,36,42)(H,37,43)/t25-,26+,28+,29-,30+/m1/s1
InChIKey
IGZUNJVMRVCKCI-IFYPTFCOSA-N
Compound name
tert-butyl (3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.37305 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.38033 247.8
[M+Na]+ 645.36227 242.9
[M-H]- 621.36577 250.6
[M+NH4]+ 640.40687 246.5
[M+K]+ 661.33621 241.5
[M+H-H2O]+ 605.37031 238.7
[M+HCOO]- 667.37125 250.9
[M+CH3COO]- 681.38690 266.8
[M+Na-2H]- 643.34772 242.0
[M]+ 622.37250 245.0
[M]- 622.37360 245.0
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.