CID 515727

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

Structural Information

Molecular Formula
C41H52N6O5
SMILES
CC(C)C1=CC=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/C41H52N6O5/c1-28(2)35-20-12-19-33(43-35)26-47(5)40(50)46-38(29(3)4)39(49)45-36(23-31-16-10-7-11-17-31)37(48)24-34(22-30-14-8-6-9-15-30)44-41(51)52-27-32-18-13-21-42-25-32/h6-21,25,28-29,34,36-38,48H,22-24,26-27H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t34-,36-,37-,38-/m0/s1
InChIKey
CQDHJJQNCUQRRR-KYAVEVODSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-propan-2-ylpyridin-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

708.3999 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.40718 265.4
[M+Na]+ 731.38912 256.3
[M-H]- 707.39262 271.8
[M+NH4]+ 726.43372 256.8
[M+K]+ 747.36306 256.3
[M+H-H2O]+ 691.39716 251.2
[M+HCOO]- 753.39810 276.0
[M+CH3COO]- 767.41375 291.1
[M+Na-2H]- 729.37457 259.1
[M]+ 708.39935 265.4
[M]- 708.40045 265.4
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.