CID 470590

(2s)-n-(3-{(2s)-2-[n-(tert-butyl)carbamoyl]-3,3-dimethylpyrrolidinyl}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide

Structural Information

Molecular Formula
C33H45N5O7
SMILES
CC1(CCN([C@@H]1C(=O)NC(C)(C)C)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C
InChI
InChI=1S/C33H45N5O7/c1-32(2,3)37-29(42)27-33(4,5)16-17-38(27)30(43)26(40)23(18-21-12-8-6-9-13-21)35-28(41)24(19-25(34)39)36-31(44)45-20-22-14-10-7-11-15-22/h6-15,23-24,26-27,40H,16-20H2,1-5H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t23-,24-,26-,27+/m0/s1
InChIKey
SKKRJQHBMVUSBN-LTMODKEVSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-3,3-dimethylpyrrolidin-1-yl]-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

623.3319 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.33918 244.8
[M+Na]+ 646.32112 239.0
[M-H]- 622.32462 249.3
[M+NH4]+ 641.36572 245.1
[M+K]+ 662.29506 240.8
[M+H-H2O]+ 606.32916 236.3
[M+HCOO]- 668.33010 255.6
[M+CH3COO]- 682.34575 271.9
[M+Na-2H]- 644.30657 238.1
[M]+ 623.33135 242.8
[M]- 623.33245 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.