CID 503101

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

Structural Information

Molecular Formula
C31H44N4O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H44N4O6S/c1-30(2,3)35-27(38)21-14-10-11-15-25(21)42-19-24(36)23(18-20-12-8-7-9-13-20)33-28(39)22(16-17-26(32)37)34-29(40)41-31(4,5)6/h7-15,22-24,36H,16-19H2,1-6H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/t22-,23-,24-/m0/s1
InChIKey
MAPAXCUXCOAHQC-HJOGWXRNSA-N
Compound name
tert-butyl N-[(2S)-5-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.29816 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.30544 243.4
[M+Na]+ 623.28738 237.6
[M-H]- 599.29088 244.8
[M+NH4]+ 618.33198 242.9
[M+K]+ 639.26132 237.0
[M+H-H2O]+ 583.29542 233.7
[M+HCOO]- 645.29636 250.5
[M+CH3COO]- 659.31201 266.9
[M+Na-2H]- 621.27283 238.6
[M]+ 600.29761 244.9
[M]- 600.29871 244.9
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.