CID 507713

2-thiophenecarboxylic acid, 5-[[2-[[[(1s)-1-[[[(1s)-1-[[[2-(4-carboxy-2-chlorophenyl)ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-1,2,3,4-tetrahydro-2-quinolinyl]methyl]-

Structural Information

Molecular Formula
C35H39ClF2N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)C2(CCC3=CC=CC=C3N2)CC4=CC=C(S4)C(=O)O
InChI
InChI=1S/C35H39ClF2N4O7S/c1-19(2)15-26(31(44)40-27(17-29(37)38)30(43)39-14-12-20-7-8-22(32(45)46)16-24(20)36)41-34(49)35(18-23-9-10-28(50-23)33(47)48)13-11-21-5-3-4-6-25(21)42-35/h3-10,16,19,26-27,29,42H,11-15,17-18H2,1-2H3,(H,39,43)(H,40,44)(H,41,49)(H,45,46)(H,47,48)/t26-,27-,35?/m0/s1
InChIKey
PBWWAPXDQJGUKR-PAYYDGORSA-N
Compound name
5-[[2-[[(2S)-1-[[(2S)-1-[2-(4-carboxy-2-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-quinolin-2-yl]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.2196 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.22688 254.5
[M+Na]+ 755.20882 249.8
[M-H]- 731.21232 254.6
[M+NH4]+ 750.25342 251.9
[M+K]+ 771.18276 247.6
[M+H-H2O]+ 715.21686 247.3
[M+HCOO]- 777.21780 250.6
[M+CH3COO]- 791.23345 282.5
[M+Na-2H]- 753.19427 246.6
[M]+ 732.21905 255.3
[M]- 732.22015 255.3
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.