CID 471545

Tert-butyl (2s)-1-(3-{(2s)-3-imidazol-4-yl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C33H41N5O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C33H41N5O7/c1-33(2,3)45-31(42)27-15-10-16-38(27)30(41)28(39)25(17-22-11-6-4-7-12-22)36-29(40)26(18-24-19-34-21-35-24)37-32(43)44-20-23-13-8-5-9-14-23/h4-9,11-14,19,21,25-28,39H,10,15-18,20H2,1-3H3,(H,34,35)(H,36,40)(H,37,43)/t25-,26-,27-,28-/m0/s1
InChIKey
CTEPFTAOXQPGBU-LJWNLINESA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.3006 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.30788 237.4
[M+Na]+ 642.28982 231.1
[M-H]- 618.29332 242.9
[M+NH4]+ 637.33442 234.5
[M+K]+ 658.26376 230.9
[M+H-H2O]+ 602.29786 226.9
[M+HCOO]- 664.29880 245.7
[M+CH3COO]- 678.31445 259.2
[M+Na-2H]- 640.27527 230.7
[M]+ 619.30005 235.5
[M]- 619.30115 235.5
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.