CID 471383

3-{(2s)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-n-{[n-(tert-butyl)carbamoyl]methyl}-2-hydroxy-4-phenyl-n-benzylbutanamide

Structural Information

Molecular Formula
C35H43N5O7
SMILES
CC(C)(C)NC(=O)CN(CC1=CC=CC=C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C35H43N5O7/c1-35(2,3)39-30(42)22-40(21-25-15-9-5-10-16-25)33(45)31(43)27(19-24-13-7-4-8-14-24)37-32(44)28(20-29(36)41)38-34(46)47-23-26-17-11-6-12-18-26/h4-18,27-28,31,43H,19-23H2,1-3H3,(H2,36,41)(H,37,44)(H,38,46)(H,39,42)/t27-,28-,31-/m0/s1
InChIKey
GSKJZLDDTUKLNV-QYDYLWNGSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.3162 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32348 250.7
[M+Na]+ 668.30542 242.6
[M-H]- 644.30892 256.4
[M+NH4]+ 663.35002 247.0
[M+K]+ 684.27936 245.1
[M+H-H2O]+ 628.31346 238.8
[M+HCOO]- 690.31440 265.3
[M+CH3COO]- 704.33005 280.0
[M+Na-2H]- 666.29087 245.8
[M]+ 645.31565 249.6
[M]- 645.31675 249.6
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.