CID 3001456

2-pyridylmethyl n-[(1s)-1-[[(1s,2s,3s)-1-benzyl-3-[[(2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C42H51N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=N3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37-,38-/m0/s1
InChIKey
CHVOQDVIZSPWFZ-LQWITFIISA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.37885 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.38613 267.9
[M+Na]+ 760.36807 256.5
[M-H]- 736.37157 273.5
[M+NH4]+ 755.41267 258.1
[M+K]+ 776.34201 258.5
[M+H-H2O]+ 720.37611 254.4
[M+HCOO]- 782.37705 277.5
[M+CH3COO]- 796.39270 292.0
[M+Na-2H]- 758.35352 260.5
[M]+ 737.37830 266.8
[M]- 737.37940 266.8
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.