CID 3001469

(2s)-n-[(1s,3s)-1-benzyl-2-hydroxy-3-[[(2s)-3-methyl-2-(2-pyridylmethylcarbamoylamino)butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-(2-pyridylmethylcarbamoylamino)butanamide

Structural Information

Molecular Formula
C41H52N8O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)NCC3=CC=CC=N3)O)NC(=O)NCC4=CC=CC=N4
InChI
InChI=1S/C41H52N8O5/c1-27(2)35(48-40(53)44-25-31-19-11-13-21-42-31)38(51)46-33(23-29-15-7-5-8-16-29)37(50)34(24-30-17-9-6-10-18-30)47-39(52)36(28(3)4)49-41(54)45-26-32-20-12-14-22-43-32/h5-22,27-28,33-37,50H,23-26H2,1-4H3,(H,46,51)(H,47,52)(H2,44,48,53)(H2,45,49,54)/t33-,34-,35-,36-/m0/s1
InChIKey
MLHXFUOHWXJTJH-ZYADHFCISA-N
Compound name
(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.40607 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.41335 264.9
[M+Na]+ 759.39529 269.2
[M-H]- 735.39879 267.0
[M+NH4]+ 754.43989 268.7
[M+K]+ 775.36923 259.7
[M+H-H2O]+ 719.40333 248.2
[M+HCOO]- 781.40427 269.4
[M+CH3COO]- 795.41992 297.8
[M+Na-2H]- 757.38074 295.5
[M]+ 736.40552 312.9
[M]- 736.40662 312.9
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.