CID 5481482

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-7-azatryphanyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C37H60N6O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=C2C=CC=N3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H60N6O6/c1-8-9-17-39-33(45)24(4)19-30(44)28(20-25-14-11-10-12-15-25)41-35(47)31(23(2)3)43-34(46)29(42-36(48)49-37(5,6)7)21-26-22-40-32-27(26)16-13-18-38-32/h13,16,18,22-25,28-31,44H,8-12,14-15,17,19-21H2,1-7H3,(H,38,40)(H,39,45)(H,41,47)(H,42,48)(H,43,46)/t24-,28+,29+,30+,31+/m1/s1
InChIKey
AZPXUPKUEVOTPP-ZZDWIIDQSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.45746 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.46474 260.9
[M+Na]+ 707.44668 250.5
[M-H]- 683.45018 259.8
[M+NH4]+ 702.49128 256.2
[M+K]+ 723.42062 252.1
[M+H-H2O]+ 667.45472 251.9
[M+HCOO]- 729.45566 264.7
[M+CH3COO]- 743.47131 284.5
[M+Na-2H]- 705.43213 275.8
[M]+ 684.45691 258.7
[M]- 684.45801 258.7
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.