CID 3001458

(1-{(1s,2s,3s)-1-benzyl-2-hydroxy-3-[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)-butanoylamino]-4-phenyl-butylcarbamoyl}-2-methyl-propyl)-carbamic acid benzyl ester

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=NC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-18-12-7-13-19-32)39(49)44-34(24-30-14-8-5-9-15-30)38(48)35(25-31-16-10-6-11-17-31)45-40(50)37(29(3)4)47-42(52)54-27-33-20-22-43-23-21-33/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
DSDWCXRXVMLBOA-LQWITFIISA-N
Compound name
pyridin-4-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

2
References

0
Patents

737.37885 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.386126 267.9
[M+Na]+ 760.368068 256.5
[M-H]- 736.371574 273.5
[M+NH4]+ 755.412673 258.1
[M+K]+ 776.342008 258.5
[M+H-H2O]+ 720.376110 254.4
[M+HCOO]- 782.377051 277.5
[M+CH3COO]- 796.392701 292.0
[M+Na-2H]- 758.353516 260.5
[M]+ 737.37830142 266.8
[M]- 737.37939858 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.