CID 503104

Carbamic acid, [(1s)-2-[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxoethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H46N4O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H46N4O5S/c1-36(2,3)41-33(43)27-17-11-13-19-32(27)47-23-31(42)29(20-24-14-8-7-9-15-24)39-34(44)30(40-35(45)46-37(4,5)6)21-25-22-38-28-18-12-10-16-26(25)28/h7-19,22,29-31,38,42H,20-21,23H2,1-6H3,(H,39,44)(H,40,45)(H,41,43)/t29-,30-,31-/m0/s1
InChIKey
SJAQYKYWIJRQGK-CHQNGUEUSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3189 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.32618 255.7
[M+Na]+ 681.30812 251.6
[M-H]- 657.31162 260.2
[M+NH4]+ 676.35272 254.3
[M+K]+ 697.28206 248.8
[M+H-H2O]+ 641.31616 246.5
[M+HCOO]- 703.31710 261.6
[M+CH3COO]- 717.33275 271.5
[M+Na-2H]- 679.29357 254.0
[M]+ 658.31835 258.7
[M]- 658.31945 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.