CID 101143534

(2s)-n-[(2s,3s)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide

Structural Information

Molecular Formula
C35H48FN5O5S
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNCC2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C35H48FN5O5S/c1-24(2)22-41(47(45,46)29-16-14-28(37)15-17-29)23-31(42)30(19-25-10-7-6-8-11-25)39-34(44)33(35(3,4)5)40-32(43)21-38-20-26-12-9-13-27(36)18-26/h6-18,24,30-31,33,38,42H,19-23,37H2,1-5H3,(H,39,44)(H,40,43)/t30-,31-,33+/m0/s1
InChIKey
IXZYCIFRVZKVRJ-MZSJJGOWSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.336 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.34328 254.9
[M+Na]+ 692.32522 248.8
[M-H]- 668.32872 259.0
[M+NH4]+ 687.36982 251.5
[M+K]+ 708.29916 247.6
[M+H-H2O]+ 652.33326 242.8
[M+HCOO]- 714.33420 263.0
[M+CH3COO]- 728.34985 284.9
[M+Na-2H]- 690.31067 251.5
[M]+ 669.33545 254.6
[M]- 669.33655 254.6
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.