CID 481844

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[2-hydroxy-3-[[[1-[[(phenylmethoxy)-carbonyl]amino]cyclopentyl]carbonyl]amino]-4-phenylbutyl]-amino]-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethyethyl ester

Structural Information

Molecular Formula
C39H52N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3(CCCC3)NC(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C39H52N4O7/c1-38(2,3)50-36(47)42-32(24-29-17-9-5-10-18-29)34(45)26-40-25-33(44)31(23-28-15-7-4-8-16-28)41-35(46)39(21-13-14-22-39)43-37(48)49-27-30-19-11-6-12-20-30/h4-12,15-20,31-34,40,44-45H,13-14,21-27H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33+,34+/m0/s1
InChIKey
QMFKCEOCDSOBFR-PSWJWLENSA-N
Compound name
benzyl N-[1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamoyl]cyclopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.3836 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.39088 257.0
[M+Na]+ 711.37282 246.9
[M-H]- 687.37632 262.9
[M+NH4]+ 706.41742 254.2
[M+K]+ 727.34676 247.9
[M+H-H2O]+ 671.38086 246.6
[M+HCOO]- 733.38180 267.7
[M+CH3COO]- 747.39745 277.9
[M+Na-2H]- 709.35827 252.7
[M]+ 688.38305 253.9
[M]- 688.38415 253.9
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.