CID 482966

165315-36-6

Structural Information

Molecular Formula
C36H47N7O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O)N
InChI
InChI=1S/C36H47N7O5S2/c1-23(2)32(42-35(46)43(37)19-28-21-49-34(40-28)24(3)4)33(45)39-27(15-25-11-7-5-8-12-25)17-31(44)30(16-26-13-9-6-10-14-26)41-36(47)48-20-29-18-38-22-50-29/h5-14,18,21-24,27,30-32,44H,15-17,19-20,37H2,1-4H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1
InChIKey
VPCVPKADSFJGMI-QJANCWQKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[amino-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

721.308 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.31528 259.5
[M+Na]+ 744.29722 252.2
[M-H]- 720.30072 267.3
[M+NH4]+ 739.34182 255.5
[M+K]+ 760.27116 251.8
[M+H-H2O]+ 704.30526 249.9
[M+HCOO]- 766.30620 265.6
[M+CH3COO]- 780.32185 286.1
[M+Na-2H]- 742.28267 254.2
[M]+ 721.30745 263.5
[M]- 721.30855 263.5
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.