CID 456070

(2r,4s)-n-[3-[[(1s)-2-(tert-butylamino)-1-(cyclohexylmethyl)-2-oxo-ethyl]-methyl-amino]-2-hydroxy-propyl]-2-[(1r)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C35H58N6O5S
SMILES
CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCC(CN(C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)O)NC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C35H58N6O5S/c1-8-36-31(45)28(38-27(43)20-24-17-13-10-14-18-24)33-39-29(35(5,6)47-33)32(46)37-21-25(42)22-41(7)26(30(44)40-34(2,3)4)19-23-15-11-9-12-16-23/h10,13-14,17-18,23,25-26,28-29,33,39,42H,8-9,11-12,15-16,19-22H2,1-7H3,(H,36,45)(H,37,46)(H,38,43)(H,40,44)/t25?,26-,28+,29-,33+/m0/s1
InChIKey
RAXCJRXVBGOJSL-PMWFLXNJSA-N
Compound name
(2R,4S)-N-[3-[[(2S)-1-(tert-butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]-2-hydroxypropyl]-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.41895 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.42623 253.5
[M+Na]+ 697.40817 243.0
[M-H]- 673.41167 255.5
[M+NH4]+ 692.45277 252.2
[M+K]+ 713.38211 243.7
[M+H-H2O]+ 657.41621 245.9
[M+HCOO]- 719.41715 255.5
[M+CH3COO]- 733.43280 284.0
[M+Na-2H]- 695.39362 246.2
[M]+ 674.41840 249.1
[M]- 674.41950 249.1
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.