CID 5481253

(2s)-n-(3-{(2s)-2-[n-(tert-butyl)carbamoyl]pyrrolidinyl}-2,3-dioxo-1-benzylpropyl)-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C35H47N5O7
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H47N5O7/c1-22(2)28(38-30(42)23(3)36-34(46)47-21-25-16-11-8-12-17-25)32(44)37-26(20-24-14-9-7-10-15-24)29(41)33(45)40-19-13-18-27(40)31(43)39-35(4,5)6/h7-12,14-17,22-23,26-28H,13,18-21H2,1-6H3,(H,36,46)(H,37,44)(H,38,42)(H,39,43)/t23-,26?,27-,28-/m0/s1
InChIKey
UICBOSCICYAMSC-BPBXCTANSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.34753 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35481 251.1
[M+Na]+ 672.33675 242.7
[M-H]- 648.34025 256.7
[M+NH4]+ 667.38135 248.7
[M+K]+ 688.31069 245.4
[M+H-H2O]+ 632.34479 241.2
[M+HCOO]- 694.34573 261.7
[M+CH3COO]- 708.36138 279.0
[M+Na-2H]- 670.32220 242.1
[M]+ 649.34698 249.7
[M]- 649.34808 249.7
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.