CID 475499

(2s)-n-(3-{(2s)-3-methyl-2-[(phenylmethoxy)carbonylamino]butanoylamino}-2-hydroxy-1,3-diphenylthiopropyl)-3-methyl-2-[(phenylmethoxy)carbonylamino]butanamide

Structural Information

Molecular Formula
C41H48N4O7S2
SMILES
CC(C)[C@@H](C(=O)NC(C(C(NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1)SC2=CC=CC=C2)O)SC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H48N4O7S2/c1-27(2)33(42-40(49)51-25-29-17-9-5-10-18-29)36(47)44-38(53-31-21-13-7-14-22-31)35(46)39(54-32-23-15-8-16-24-32)45-37(48)34(28(3)4)43-41(50)52-26-30-19-11-6-12-20-30/h5-24,27-28,33-35,38-39,46H,25-26H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t33-,34-,35?,38?,39?/m0/s1
InChIKey
VYWUCQBWHBZADO-RQCZWVDNSA-N
Compound name
benzyl N-[(2S)-1-[[2-hydroxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3-bis(phenylsulfanyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.29645 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.30373 269.1
[M+Na]+ 795.28567 257.2
[M-H]- 771.28917 273.5
[M+NH4]+ 790.33027 259.9
[M+K]+ 811.25961 256.8
[M+H-H2O]+ 755.29371 257.5
[M+HCOO]- 817.29465 270.0
[M+CH3COO]- 831.31030 291.5
[M+Na-2H]- 793.27112 264.9
[M]+ 772.29590 270.3
[M]- 772.29700 270.3
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.