CID 481981

[s-[1r*,2s*(2s*,3r*)]]-[2,2-dimethyl-1-[[[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]propyl]carbamic acid, (2-benzothiazolyl)methyl ester

Structural Information

Molecular Formula
C40H53N5O7S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C40H53N5O7S/c1-39(2,3)35(45-37(49)51-25-34-42-28-19-13-14-20-33(28)53-34)36(48)43-29(21-26-15-9-7-10-16-26)31(46)23-41-24-32(47)30(22-27-17-11-8-12-18-27)44-38(50)52-40(4,5)6/h7-20,29-32,35,41,46-47H,21-25H2,1-6H3,(H,43,48)(H,44,50)(H,45,49)/t29-,30-,31+,32+,35+/m0/s1
InChIKey
ROUOTRCCUMTGAN-FAPRQXASSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1,3-benzothiazol-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3666 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.37388 267.5
[M+Na]+ 770.35582 258.5
[M-H]- 746.35932 270.9
[M+NH4]+ 765.40042 261.4
[M+K]+ 786.32976 259.8
[M+H-H2O]+ 730.36386 258.0
[M+HCOO]- 792.36480 272.0
[M+CH3COO]- 806.38045 288.4
[M+Na-2H]- 768.34127 283.9
[M]+ 747.36605 271.8
[M]- 747.36715 271.8
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.