CID 481906

[1s-[1r*(3r*)]]-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-(phenylmethyl)amino]-2-oxo-1-(phenylmethyl)propyl]-carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H49N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(CN(CC2=CC=CC=C2)CC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H49N3O6/c1-36(2,3)45-34(43)38-30(22-27-16-10-7-11-17-27)32(41)25-40(24-29-20-14-9-15-21-29)26-33(42)31(23-28-18-12-8-13-19-28)39-35(44)46-37(4,5)6/h7-21,30-32,41H,22-26H2,1-6H3,(H,38,43)(H,39,44)/t30-,31-,32?/m0/s1
InChIKey
KJRXCHHPNUZEGR-PZWBPPBVSA-N
Compound name
tert-butyl N-[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.3621 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.36938 253.1
[M+Na]+ 654.35132 246.6
[M-H]- 630.35482 259.2
[M+NH4]+ 649.39592 251.4
[M+K]+ 670.32526 247.2
[M+H-H2O]+ 614.35936 241.6
[M+HCOO]- 676.36030 265.5
[M+CH3COO]- 690.37595 272.9
[M+Na-2H]- 652.33677 249.7
[M]+ 631.36155 255.7
[M]- 631.36265 255.7
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.