CID 15955320

((1s,2s,4s)-1-benzyl-2-hydroxy-4-{(s)-2-[3-(2-isopropyl-thiazol-4-ylmethyl)-3-methyl-ureido]-3-methyl-butanoylamino}-5-phenyl-pentyl)-carbamic acid (s)-(tetrahydro-furan-3-yl) ester

Structural Information

Molecular Formula
C37H51N5O6S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4)O
InChI
InChI=1S/C37H51N5O6S/c1-24(2)33(41-36(45)42(5)21-29-23-49-35(39-29)25(3)4)34(44)38-28(18-26-12-8-6-9-13-26)20-32(43)31(19-27-14-10-7-11-15-27)40-37(46)48-30-16-17-47-22-30/h6-15,23-25,28,30-33,43H,16-22H2,1-5H3,(H,38,44)(H,40,46)(H,41,45)/t28-,30-,31-,32-,33-/m0/s1
InChIKey
NFANLNOPMQKTKM-FLIXOAOSSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.356 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.36328 265.5
[M+Na]+ 716.34522 255.9
[M-H]- 692.34872 274.7
[M+NH4]+ 711.38982 262.1
[M+K]+ 732.31916 258.4
[M+H-H2O]+ 676.35326 255.9
[M+HCOO]- 738.35420 272.4
[M+CH3COO]- 752.36985 283.7
[M+Na-2H]- 714.33067 254.7
[M]+ 693.35545 267.6
[M]- 693.35655 267.6
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.