CID 471595

(2s,3s,5s)-5-(n-(n-(n-methyl-n-((6-methyl-2-pyridinyl)methyl)amino)carbonyl)valinyl)amino)-2-(n-((3-pyridinyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane

Structural Information

Molecular Formula
C39H48N6O5
SMILES
CC1=NC(=CC=C1)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)OCC4=CN=CC=C4)O
InChI
InChI=1S/C39H48N6O5/c1-27(2)36(44-38(48)45(4)25-32-19-11-13-28(3)41-32)37(47)42-33(21-29-14-7-5-8-15-29)23-35(46)34(22-30-16-9-6-10-17-30)43-39(49)50-26-31-18-12-20-40-24-31/h5-20,24,27,33-36,46H,21-23,25-26H2,1-4H3,(H,42,47)(H,43,49)(H,44,48)/t33-,34-,35-,36-/m0/s1
InChIKey
DIOVLNIYGDEBPJ-ZYADHFCISA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-methylpyridin-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

680.3686 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.37588 258.7
[M+Na]+ 703.35782 250.6
[M-H]- 679.36132 265.4
[M+NH4]+ 698.40242 251.1
[M+K]+ 719.33176 250.0
[M+H-H2O]+ 663.36586 244.2
[M+HCOO]- 725.36680 270.8
[M+CH3COO]- 739.38245 285.1
[M+Na-2H]- 701.34327 254.1
[M]+ 680.36805 258.5
[M]- 680.36915 258.5
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.