CID 482912

Iqoa-val-apns(c=o)-(5,5-dimethyl-thz)-nh-tert-butyl

Structural Information

Molecular Formula
C35H43N5O6S
SMILES
C[C@H]1[C@H](N(CS1)C(=O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4)C(=O)NC(C)(C)C
InChI
InChI=1S/C35H43N5O6S/c1-21(2)29(38-28(41)19-46-27-14-10-13-24-18-36-16-15-25(24)27)32(43)37-26(17-23-11-8-7-9-12-23)31(42)34(45)40-20-47-22(3)30(40)33(44)39-35(4,5)6/h7-16,18,21-22,26,29-30H,17,19-20H2,1-6H3,(H,37,43)(H,38,41)(H,39,44)/t22-,26-,29-,30-/m0/s1
InChIKey
UONXAXTUVBRWSW-DAJOFOPLSA-N
Compound name
(4R,5S)-N-tert-butyl-3-[(3S)-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-2-oxo-4-phenylbutanoyl]-5-methyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.2934 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.30068 252.3
[M+Na]+ 684.28262 247.2
[M-H]- 660.28612 257.6
[M+NH4]+ 679.32722 250.2
[M+K]+ 700.25656 246.6
[M+H-H2O]+ 644.29066 243.0
[M+HCOO]- 706.29160 256.6
[M+CH3COO]- 720.30725 277.9
[M+Na-2H]- 682.26807 246.8
[M]+ 661.29285 254.8
[M]- 661.29395 254.8
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.