CID 5482744

(2s)-1-[(4r)-5-[[(1s,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]amino]-4-benzyl-2-hydroxy-5-oxo-pentyl]-n-tert-butyl-piperidine-2-carboxamide

Structural Information

Molecular Formula
C36H52N6O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(CN4CCCC[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H52N6O4/c1-6-24(2)32(35(46)37-22-31-38-28-16-10-11-17-29(28)39-31)40-33(44)26(20-25-14-8-7-9-15-25)21-27(43)23-42-19-13-12-18-30(42)34(45)41-36(3,4)5/h7-11,14-17,24,26-27,30,32,43H,6,12-13,18-23H2,1-5H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t24-,26+,27?,30-,32-/m0/s1
InChIKey
TZZRRBGCPAKVFR-CHGPVMCDSA-N
Compound name
(2S)-1-[(4R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.405 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.41228 248.5
[M+Na]+ 655.39422 241.9
[M-H]- 631.39772 250.2
[M+NH4]+ 650.43882 244.7
[M+K]+ 671.36816 238.9
[M+H-H2O]+ 615.40226 237.6
[M+HCOO]- 677.40320 253.5
[M+CH3COO]- 691.41885 271.8
[M+Na-2H]- 653.37967 242.8
[M]+ 632.40445 244.7
[M]- 632.40555 244.7
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.