CID 503102

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

Structural Information

Molecular Formula
C31H45N3O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CSC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H45N3O5S/c1-20(2)26(33-29(38)39-31(6,7)8)28(37)32-23(18-21-14-10-9-11-15-21)24(35)19-40-25-17-13-12-16-22(25)27(36)34-30(3,4)5/h9-17,20,23-24,26,35H,18-19H2,1-8H3,(H,32,37)(H,33,38)(H,34,36)/t23-,24-,26-/m0/s1
InChIKey
QKDVJPXQYDLBSQ-GNKBHMEESA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.308 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.31528 239.0
[M+Na]+ 594.29722 234.4
[M-H]- 570.30072 241.2
[M+NH4]+ 589.34182 240.7
[M+K]+ 610.27116 233.2
[M+H-H2O]+ 554.30526 229.9
[M+HCOO]- 616.30620 245.4
[M+CH3COO]- 630.32185 260.4
[M+Na-2H]- 592.28267 233.8
[M]+ 571.30745 241.7
[M]- 571.30855 241.7
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.