CID 515739

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

Structural Information

Molecular Formula
C38H46N6O5
SMILES
CC1=NC=C(C=C1)CNC(=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/C38H46N6O5/c1-26(2)35(44-37(47)41-24-30-17-16-27(3)40-23-30)36(46)43-33(20-29-13-8-5-9-14-29)34(45)21-32(19-28-11-6-4-7-12-28)42-38(48)49-25-31-15-10-18-39-22-31/h4-18,22-23,26,32-35,45H,19-21,24-25H2,1-3H3,(H,42,48)(H,43,46)(H2,41,44,47)/t32-,33-,34-,35-/m0/s1
InChIKey
ZZZRLJNAYRXPIA-BBACVFHCSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(6-methylpyridin-3-yl)methylcarbamoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.35297 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36025 253.8
[M+Na]+ 689.34219 246.1
[M-H]- 665.34569 259.4
[M+NH4]+ 684.38679 246.3
[M+K]+ 705.31613 244.3
[M+H-H2O]+ 649.35023 239.6
[M+HCOO]- 711.35117 265.9
[M+CH3COO]- 725.36682 280.0
[M+Na-2H]- 687.32764 250.4
[M]+ 666.35242 252.1
[M]- 666.35352 252.1
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.