CID 5272610

Carbamic acid, [4-[4-[[[2-oxo-2-[[(1s)-1-phenylethyl](phenylmethyl)amino]ethyl]amino]carbonyl]phenyl]-2-thiazolyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H34N4O4S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)C(=O)CNC(=O)C3=CC=C(C=C3)C4=CSC(=N4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H34N4O4S/c1-22(24-13-9-6-10-14-24)36(20-23-11-7-5-8-12-23)28(37)19-33-29(38)26-17-15-25(16-18-26)27-21-41-30(34-27)35-31(39)40-32(2,3)4/h5-18,21-22H,19-20H2,1-4H3,(H,33,38)(H,34,35,39)/t22-/m0/s1
InChIKey
SCHYBYURBJMYQZ-QFIPXVFZSA-N
Compound name
tert-butyl N-[4-[4-[[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.2301 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.23738 238.4
[M+Na]+ 593.21932 237.9
[M-H]- 569.22282 249.9
[M+NH4]+ 588.26392 241.3
[M+K]+ 609.19326 234.7
[M+H-H2O]+ 553.22736 227.1
[M+HCOO]- 615.22830 252.9
[M+CH3COO]- 629.24395 259.5
[M+Na-2H]- 591.20477 236.1
[M]+ 570.22955 242.0
[M]- 570.23065 242.0
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.