CID 480836

{1-[4-(2-tert-butoxycarbonylamino-3-phenyl-propanoylamino)-1-hydroxymethyl-butylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C33H48N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H48N4O7/c1-32(2,3)43-30(41)36-26(20-23-14-9-7-10-15-23)28(39)34-19-13-18-25(22-38)35-29(40)27(21-24-16-11-8-12-17-24)37-31(42)44-33(4,5)6/h7-12,14-17,25-27,38H,13,18-22H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t25-,26-,27-/m0/s1
InChIKey
XNKCYDXXSCLSCA-QKDODKLFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.3523 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35958 247.6
[M+Na]+ 635.34152 240.9
[M-H]- 611.34502 249.7
[M+NH4]+ 630.38612 232.0
[M+K]+ 651.31546 242.4
[M+H-H2O]+ 595.34956 237.4
[M+HCOO]- 657.35050 222.9
[M+CH3COO]- 671.36615 269.3
[M+Na-2H]- 633.32697 244.0
[M]+ 612.35175 249.5
[M]- 612.35285 249.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.