CID 515775

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C39H50N6O5S
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@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C39H50N6O5S/c1-26(2)35(44-38(48)45(5)23-32-25-51-37(41-32)27(3)4)36(47)43-33(20-29-15-10-7-11-16-29)34(46)21-31(19-28-13-8-6-9-14-28)42-39(49)50-24-30-17-12-18-40-22-30/h6-18,22,25-27,31,33-35,46H,19-21,23-24H2,1-5H3,(H,42,49)(H,43,47)(H,44,48)/t31-,33-,34-,35-/m0/s1
InChIKey
UGWKGIFWPAHHGR-OZFLXDGESA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-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

1
References

0
Patents

714.3563 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.36358 264.3
[M+Na]+ 737.34552 255.7
[M-H]- 713.34902 271.6
[M+NH4]+ 732.39012 258.2
[M+K]+ 753.31946 255.4
[M+H-H2O]+ 697.35356 252.4
[M+HCOO]- 759.35450 271.9
[M+CH3COO]- 773.37015 288.1
[M+Na-2H]- 735.33097 257.0
[M]+ 714.35575 267.2
[M]- 714.35685 267.2
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.