CID 461651

2-thiazolidineacetamide, 4-[[[2-[[[5,5-dimethyl-2-[2-oxo-1-[(phenylacetyl)amino]-2-[(phenylmethyl)amino]ethyl]-4-thiazolidinyl]carbonyl]amino]ethyl]amino]carbonyl]-5,5-dimethyl-.alpha.-[(phenylacetyl)amino]-n-[4-(tert-butoxycarbonyl)phenyl]methyl)-,[2r-[2.alpha.(r*),4.beta.[2r*(r*),4s*]]]-

Structural Information

Molecular Formula
C53H66N8O8S2
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=C(C=C5)C(=O)OC(C)(C)C)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C53H66N8O8S2/c1-51(2,3)69-50(68)37-25-23-36(24-26-37)32-57-45(65)41(59-39(63)30-34-19-13-9-14-20-34)49-61-43(53(6,7)71-49)47(67)55-28-27-54-46(66)42-52(4,5)70-48(60-42)40(44(64)56-31-35-21-15-10-16-22-35)58-38(62)29-33-17-11-8-12-18-33/h8-26,40-43,48-49,60-61H,27-32H2,1-7H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)(H,58,62)(H,59,63)/t40?,41?,42-,43-,48+,49+/m0/s1
InChIKey
AUNMZFGHTYNNOC-JNEDCOJGSA-N
Compound name
tert-butyl 4-[[[2-[(2R,4S)-4-[2-[[(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.4445 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4518 293.5
[M+Na]+ 1029.4337 303.5
[M-H]- 1005.4372 300.4
[M+NH4]+ 1024.4783 300.2
[M+K]+ 1045.4077 295.2
[M+H-H2O]+ 989.44176 270.8
[M+HCOO]- 1051.4427 300.0
[M+CH3COO]- 1065.4584 301.9
[M+Na-2H]- 1027.4192 321.0
[M]+ 1006.4440 344.1
[M]- 1006.4450 344.1
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.