CID 511058

L-phenylalaninamide, n-[(5-methyl-3-isoxazolyl)carbonyl]-l-valyl-n-[(1s)-2-(2-benzothiazolyl)-2-oxo-1-[[(3r)-2-oxo-3-pyrrolidinyl]methyl]ethyl]-4-fluoro-

Structural Information

Molecular Formula
C33H35FN6O6S
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)F)C(=O)N[C@@H](C[C@H]3CCNC3=O)C(=O)C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C33H35FN6O6S/c1-17(2)27(39-31(44)25-14-18(3)46-40-25)32(45)37-24(15-19-8-10-21(34)11-9-19)30(43)36-23(16-20-12-13-35-29(20)42)28(41)33-38-22-6-4-5-7-26(22)47-33/h4-11,14,17,20,23-24,27H,12-13,15-16H2,1-3H3,(H,35,42)(H,36,43)(H,37,45)(H,39,44)/t20-,23+,24+,27+/m1/s1
InChIKey
JSRGYHSFBFMYLG-PHYRLJMMSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.2323 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.23958 247.7
[M+Na]+ 685.22152 245.5
[M-H]- 661.22502 256.8
[M+NH4]+ 680.26612 246.4
[M+K]+ 701.19546 245.3
[M+H-H2O]+ 645.22956 240.0
[M+HCOO]- 707.23050 254.7
[M+CH3COO]- 721.24615 273.1
[M+Na-2H]- 683.20697 238.5
[M]+ 662.23175 250.6
[M]- 662.23285 250.6
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.