CID 515840

N1-((1s,2s,4s)-1-benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-[(2-isopropyl-1,3-thiazol-4-yl)acetyl]-l-valinamide

Structural Information

Molecular Formula
C36H45N5O5S2
SMILES
CC(C)C1=NC(=CS1)CC(=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=CS4)O
InChI
InChI=1S/C36H45N5O5S2/c1-23(2)33(41-32(43)18-28-21-47-35(38-28)24(3)4)34(44)40-30(16-26-13-9-6-10-14-26)31(42)17-27(15-25-11-7-5-8-12-25)39-36(45)46-20-29-19-37-22-48-29/h5-14,19,21-24,27,30-31,33,42H,15-18,20H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)/t27-,30-,31-,33-/m0/s1
InChIKey
VJAVUFZELDPUTR-UDRKEFQJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.2862 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.29348 257.8
[M+Na]+ 714.27542 252.5
[M-H]- 690.27892 265.0
[M+NH4]+ 709.32002 255.3
[M+K]+ 730.24936 250.0
[M+H-H2O]+ 674.28346 248.8
[M+HCOO]- 736.28440 262.3
[M+CH3COO]- 750.30005 274.5
[M+Na-2H]- 712.26087 250.5
[M]+ 691.28565 263.0
[M]- 691.28675 263.0
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.