CID 515748

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

Structural Information

Molecular Formula
C37H44N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=C(C=C4)N
InChI
InChI=1S/C37H44N6O6/c1-25(2)34(43-37(47)49-24-30-16-15-29(38)22-40-30)35(45)42-32(19-27-12-7-4-8-13-27)33(44)20-31(18-26-10-5-3-6-11-26)41-36(46)48-23-28-14-9-17-39-21-28/h3-17,21-22,25,31-34,44H,18-20,23-24,38H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t31-,32-,33-,34-/m0/s1
InChIKey
SXTIXEIZCBDGJE-CUPIEXAXSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[(5-aminopyridin-2-yl)methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.3322 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.33948 251.4
[M+Na]+ 691.32142 243.8
[M-H]- 667.32492 256.8
[M+NH4]+ 686.36602 243.5
[M+K]+ 707.29536 243.0
[M+H-H2O]+ 651.32946 237.3
[M+HCOO]- 713.33040 263.4
[M+CH3COO]- 727.34605 279.2
[M+Na-2H]- 689.30687 247.9
[M]+ 668.33165 249.8
[M]- 668.33275 249.8
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.