CID 515760

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-3-methyl-2-[[methyl-[(6-methylpyrazin-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H47N7O5
SMILES
CC1=CN=CC(=N1)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/C38H47N7O5/c1-26(2)35(44-37(48)45(4)24-32-23-40-21-27(3)41-32)36(47)43-33(19-29-14-9-6-10-15-29)34(46)20-31(18-28-12-7-5-8-13-28)42-38(49)50-25-30-16-11-17-39-22-30/h5-17,21-23,26,31,33-35,46H,18-20,24-25H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t31-,33-,34-,35-/m0/s1
InChIKey
CVKYRMYVCQQBND-OZFLXDGESA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-methylpyrazin-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

0
Patents

681.3639 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.37118 255.1
[M+Na]+ 704.35312 247.6
[M-H]- 680.35662 261.1
[M+NH4]+ 699.39772 246.4
[M+K]+ 720.32706 246.7
[M+H-H2O]+ 664.36116 240.5
[M+HCOO]- 726.36210 266.5
[M+CH3COO]- 740.37775 284.8
[M+Na-2H]- 702.33857 252.1
[M]+ 681.36335 255.2
[M]- 681.36445 255.2
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.