CID 471591

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

Structural Information

Molecular Formula
C39H48N6O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C39H48N6O5/c1-4-28(2)36(44-38(48)45(3)26-32-19-11-12-21-41-32)37(47)42-33(22-29-14-7-5-8-15-29)24-35(46)34(23-30-16-9-6-10-17-30)43-39(49)50-27-31-18-13-20-40-25-31/h5-21,25,28,33-36,46H,4,22-24,26-27H2,1-3H3,(H,42,47)(H,43,49)(H,44,48)/t28-,33+,34-,35-,36-/m0/s1
InChIKey
JKURYWMARXKMQS-ZBVDUJFCSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 256.9
[M+Na]+ 703.35782 248.0
[M-H]- 679.36132 263.2
[M+NH4]+ 698.40242 249.1
[M+K]+ 719.33176 247.3
[M+H-H2O]+ 663.36586 242.3
[M+HCOO]- 725.36680 269.1
[M+CH3COO]- 739.38245 283.7
[M+Na-2H]- 701.34327 253.2
[M]+ 680.36805 256.3
[M]- 680.36915 256.3
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.