CID 471381

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

Structural Information

Molecular Formula
C33H47N5O7
SMILES
CC(C)CCN(CC(=O)NC(C)(C)C)C(=O)[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C33H47N5O7/c1-22(2)16-17-38(20-28(40)37-33(3,4)5)31(43)29(41)25(18-23-12-8-6-9-13-23)35-30(42)26(19-27(34)39)36-32(44)45-21-24-14-10-7-11-15-24/h6-15,22,25-26,29,41H,16-21H2,1-5H3,(H2,34,39)(H,35,42)(H,36,44)(H,37,40)/t25-,26-,29-/m0/s1
InChIKey
IARHBZNZCFAHKH-ZEZDXWPOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[2-(tert-butylamino)-2-oxoethyl]-(3-methylbutyl)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

625.34753 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.35481 251.3
[M+Na]+ 648.33675 243.3
[M-H]- 624.34025 237.9
[M+NH4]+ 643.38135 235.7
[M+K]+ 664.31069 246.7
[M+H-H2O]+ 608.34479 240.6
[M+HCOO]- 670.34573 214.8
[M+CH3COO]- 684.36138 279.0
[M+Na-2H]- 646.32220 243.0
[M]+ 625.34698 213.3
[M]- 625.34808 213.3
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.