CID 515836

Chembl357706

Structural Information

Molecular Formula
C37H46N6O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NCCC(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O
InChI
InChI=1S/C37H46N6O5S2/c1-25(2)35-41-29(23-49-35)21-43(30-13-14-30)36(46)39-16-15-34(45)40-28(17-26-9-5-3-6-10-26)19-33(44)32(18-27-11-7-4-8-12-27)42-37(47)48-22-31-20-38-24-50-31/h3-12,20,23-25,28,30,32-33,44H,13-19,21-22H2,1-2H3,(H,39,46)(H,40,45)(H,42,47)/t28-,32-,33-/m0/s1
InChIKey
YTCGURPWIKMIFU-RMFXYIPJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[3-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.2971 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.30438 237.4
[M+Na]+ 741.28632 233.4
[M-H]- 717.28982 248.0
[M+NH4]+ 736.33092 230.7
[M+K]+ 757.26026 229.6
[M+H-H2O]+ 701.29436 230.4
[M+HCOO]- 763.29530 246.8
[M+CH3COO]- 777.31095 279.9
[M+Na-2H]- 739.27177 234.7
[M]+ 718.29655 245.5
[M]- 718.29765 245.5
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.