CID 481576

(r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-3-[(s)-2-(3-dimethylaminophenoxyacetyl)aminobutanoyl]amino-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H49N5O6S
SMILES
CC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(C)(C)C)(C)C)O)NC(=O)COC3=CC=CC(=C3)N(C)C
InChI
InChI=1S/C34H49N5O6S/c1-9-25(35-27(40)20-45-24-17-13-16-23(19-24)38(7)8)30(42)36-26(18-22-14-11-10-12-15-22)28(41)32(44)39-21-46-34(5,6)29(39)31(43)37-33(2,3)4/h10-17,19,25-26,28-29,41H,9,18,20-21H2,1-8H3,(H,35,40)(H,36,42)(H,37,43)/t25-,26-,28-,29+/m0/s1
InChIKey
LGWMEBFDSBQIRO-ZSLRCHCDSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

655.34033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.34761 253.4
[M+Na]+ 678.32955 247.7
[M-H]- 654.33305 258.9
[M+NH4]+ 673.37415 254.0
[M+K]+ 694.30349 248.9
[M+H-H2O]+ 638.33759 245.2
[M+HCOO]- 700.33853 260.3
[M+CH3COO]- 714.35418 279.9
[M+Na-2H]- 676.31500 247.2
[M]+ 655.33978 256.7
[M]- 655.34088 256.7
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

patents stripe