CID 461656

(2r,4s)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[2-[[(2r,4s)-5,5-dimethyl-2-[2-oxo-1-[(2-phenylacetyl)amino]-2-(2-pyridylmethylamino)ethyl]thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C47H57N9O6S2
SMILES
CC1([C@@H](N[C@H](S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)C(C(=O)NCC5=CC=CC=N5)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C47H57N9O6S2/c1-46(2)38(55-44(63-46)36(40(59)51-28-32-20-12-7-13-21-32)53-34(57)26-30-16-8-5-9-17-30)42(61)49-24-25-50-43(62)39-47(3,4)64-45(56-39)37(41(60)52-29-33-22-14-15-23-48-33)54-35(58)27-31-18-10-6-11-19-31/h5-23,36-39,44-45,55-56H,24-29H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t36?,37?,38-,39-,44+,45+/m0/s1
InChIKey
GZESFCABZMWMLL-WPBHUVRQSA-N
Compound name
(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-5,5-dimethyl-2-[2-oxo-1-[(2-phenylacetyl)amino]-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

907.3873 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.39458 277.6
[M+Na]+ 930.37652 287.2
[M-H]- 906.38002 281.2
[M+NH4]+ 925.42112 283.4
[M+K]+ 946.35046 280.2
[M+H-H2O]+ 890.38456 255.1
[M+HCOO]- 952.38550 283.5
[M+CH3COO]- 966.40115 285.9
[M+Na-2H]- 928.36197 301.0
[M]+ 907.38675 326.8
[M]- 907.38785 326.8
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.