CID 503100

Carbamic acid, [(1s)-2-[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxoethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H47N3O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H47N3O6S/c1-35(2,3)39-32(41)27-15-11-12-16-31(27)46-23-30(40)28(21-24-13-9-8-10-14-24)37-33(42)29(38-34(43)45-36(4,5)6)22-25-17-19-26(44-7)20-18-25/h8-20,28-30,40H,21-23H2,1-7H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29-,30-/m0/s1
InChIKey
FGOIENUYHUGKFJ-DTXPUJKBSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.31854 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.32582 255.7
[M+Na]+ 672.30776 250.4
[M-H]- 648.31126 260.6
[M+NH4]+ 667.35236 253.5
[M+K]+ 688.28170 249.0
[M+H-H2O]+ 632.31580 244.8
[M+HCOO]- 694.31674 262.8
[M+CH3COO]- 708.33239 273.1
[M+Na-2H]- 670.29321 252.1
[M]+ 649.31799 259.6
[M]- 649.31909 259.6
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.