CID 6481902

4-pyridylmethyl n-[(1s,2s,4r)-5-[[(1s,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate

Structural Information

Molecular Formula
C40H46N6O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OCC5=CC=NC=C5)O
InChI
InChI=1S/C40H46N6O5/c1-3-27(2)37(39(49)42-25-36-43-32-16-10-11-17-33(32)44-36)46-38(48)31(22-28-12-6-4-7-13-28)24-35(47)34(23-29-14-8-5-9-15-29)45-40(50)51-26-30-18-20-41-21-19-30/h4-21,27,31,34-35,37,47H,3,22-26H2,1-2H3,(H,42,49)(H,43,44)(H,45,50)(H,46,48)/t27-,31+,34-,35-,37-/m0/s1
InChIKey
NRJXMXPJHCPPDP-SHTDSUSTSA-N
Compound name
pyridin-4-ylmethyl N-[(2S,3S,5R)-6-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.35297 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.36025 252.5
[M+Na]+ 713.34219 245.4
[M-H]- 689.34569 257.5
[M+NH4]+ 708.38679 244.9
[M+K]+ 729.31613 242.3
[M+H-H2O]+ 673.35023 239.2
[M+HCOO]- 735.35117 261.8
[M+CH3COO]- 749.36682 278.2
[M+Na-2H]- 711.32764 249.4
[M]+ 690.35242 251.8
[M]- 690.35352 251.8
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.