CID 456069

(2r,4s)-n-[3-[[(1s)-2-(tert-butylamino)-1-(cyclohexylmethyl)-2-oxo-ethyl]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
C34H56N6O5S
SMILES
CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCC(CN[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)O)NC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C34H56N6O5S/c1-7-35-30(44)27(38-26(42)19-23-16-12-9-13-17-23)32-39-28(34(5,6)46-32)31(45)37-21-24(41)20-36-25(29(43)40-33(2,3)4)18-22-14-10-8-11-15-22/h9,12-13,16-17,22,24-25,27-28,32,36,39,41H,7-8,10-11,14-15,18-21H2,1-6H3,(H,35,44)(H,37,45)(H,38,42)(H,40,43)/t24?,25-,27+,28-,32+/m0/s1
InChIKey
ORRSQVJMZHWXEE-NOZSRWRYSA-N
Compound name
(2R,4S)-N-[3-[[(2S)-1-(tert-butylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]-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

660.4033 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.41058 248.9
[M+Na]+ 683.39252 238.7
[M-H]- 659.39602 249.7
[M+NH4]+ 678.43712 247.5
[M+K]+ 699.36646 238.1
[M+H-H2O]+ 643.40056 241.3
[M+HCOO]- 705.40150 250.8
[M+CH3COO]- 719.41715 278.7
[M+Na-2H]- 681.37797 242.6
[M]+ 660.40275 242.9
[M]- 660.40385 243.0
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.