CID 471880

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

Structural Information

Molecular Formula
C35H51N5O6
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H51N5O6/c1-23(2)30(38-31(42)24(3)36-34(45)46-22-26-16-11-8-12-17-26)33(44)37-27(20-25-14-9-7-10-15-25)29(41)21-40-19-13-18-28(40)32(43)39-35(4,5)6/h7-12,14-17,23-24,27-30,41H,13,18-22H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t24-,27-,28-,29+,30-/m0/s1
InChIKey
AUORYIJXDZVIBG-FKHUNUEOSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-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

637.3839 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.39118 251.1
[M+Na]+ 660.37312 242.2
[M-H]- 636.37662 255.3
[M+NH4]+ 655.41772 248.8
[M+K]+ 676.34706 243.7
[M+H-H2O]+ 620.38116 241.0
[M+HCOO]- 682.38210 260.6
[M+CH3COO]- 696.39775 276.0
[M+Na-2H]- 658.35857 242.1
[M]+ 637.38335 248.6
[M]- 637.38445 248.6
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.