CID 488064

Carbamic acid, [(1s)-2-[[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]-2-oxo-1-[(phenylthio)methyl]ethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H45N3O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H45N3O5S/c1-34(2,3)38-31(40)27-20-14-13-17-25(27)22-30(39)28(21-24-15-9-7-10-16-24)36-32(41)29(37-33(42)43-35(4,5)6)23-44-26-18-11-8-12-19-26/h7-20,28-30,39H,21-23H2,1-6H3,(H,36,41)(H,37,42)(H,38,40)/t28-,29+,30+/m0/s1
InChIKey
NQJALAQSHRUYIS-FRXPANAUSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.308 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.31528 248.9
[M+Na]+ 642.29722 243.7
[M-H]- 618.30072 253.8
[M+NH4]+ 637.34182 247.9
[M+K]+ 658.27116 241.3
[M+H-H2O]+ 602.30526 238.3
[M+HCOO]- 664.30620 256.3
[M+CH3COO]- 678.32185 266.9
[M+Na-2H]- 640.28267 245.9
[M]+ 619.30745 250.8
[M]- 619.30855 250.8
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.