CID 515776

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

Structural Information

Molecular Formula
C40H52N6O5S
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)N(C)CC4=CSC(=N4)C(C)(C)C
InChI
InChI=1S/C40H52N6O5S/c1-27(2)35(45-38(49)46(6)24-32-26-52-37(42-32)40(3,4)5)36(48)44-33(21-29-16-11-8-12-17-29)34(47)22-31(20-28-14-9-7-10-15-28)43-39(50)51-25-30-18-13-19-41-23-30/h7-19,23,26-27,31,33-35,47H,20-22,24-25H2,1-6H3,(H,43,50)(H,44,48)(H,45,49)/t31-,33-,34-,35-/m0/s1
InChIKey
QSZUUVKQAQGWBH-OZFLXDGESA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-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

728.372 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.37928 266.8
[M+Na]+ 751.36122 258.4
[M-H]- 727.36472 274.1
[M+NH4]+ 746.40582 260.4
[M+K]+ 767.33516 258.1
[M+H-H2O]+ 711.36926 255.2
[M+HCOO]- 773.37020 273.5
[M+CH3COO]- 787.38585 289.7
[M+Na-2H]- 749.34667 261.6
[M]+ 728.37145 269.9
[M]- 728.37255 269.9
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.