CID 471337

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

Structural Information

Molecular Formula
C35H41N5O7
SMILES
C1C[C@H](N(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)C(=O)NCCC4=CC=CC=C4
InChI
InChI=1S/C35H41N5O7/c36-30(41)22-28(39-35(46)47-23-26-15-8-3-9-16-26)32(43)38-27(21-25-13-6-2-7-14-25)31(42)34(45)40-20-10-17-29(40)33(44)37-19-18-24-11-4-1-5-12-24/h1-9,11-16,27-29,31,42H,10,17-23H2,(H2,36,41)(H,37,44)(H,38,43)(H,39,46)/t27-,28-,29-,31-/m0/s1
InChIKey
LLTWNRQXCONTJB-KECWCRPSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3006 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.30788 244.7
[M+Na]+ 666.28982 236.2
[M-H]- 642.29332 251.4
[M+NH4]+ 661.33442 240.7
[M+K]+ 682.26376 236.3
[M+H-H2O]+ 626.29786 232.7
[M+HCOO]- 688.29880 257.4
[M+CH3COO]- 702.31445 273.2
[M+Na-2H]- 664.27527 237.4
[M]+ 643.30005 240.3
[M]- 643.30115 240.3
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.