CID 515782

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

Structural Information

Molecular Formula
C39H49N5O5S
SMILES
CC(C)C1=NC(=CS1)CCC(=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/C39H49N5O5S/c1-26(2)36(44-35(46)18-17-31-25-50-38(41-31)27(3)4)37(47)43-33(21-29-14-9-6-10-15-29)34(45)22-32(20-28-12-7-5-8-13-28)42-39(48)49-24-30-16-11-19-40-23-30/h5-16,19,23,25-27,32-34,36,45H,17-18,20-22,24H2,1-4H3,(H,42,48)(H,43,47)(H,44,46)/t32-,33-,34-,36-/m0/s1
InChIKey
SOZQKKHERIIVMU-RRNXAADDSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.34546 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.35274 262.3
[M+Na]+ 722.33468 254.4
[M-H]- 698.33818 268.2
[M+NH4]+ 717.37928 256.4
[M+K]+ 738.30862 252.2
[M+H-H2O]+ 682.34272 250.5
[M+HCOO]- 744.34366 268.4
[M+CH3COO]- 758.35931 280.9
[M+Na-2H]- 720.32013 254.2
[M]+ 699.34491 264.6
[M]- 699.34601 264.6
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.