CID 507709

2-thiophenecarboxylic acid, 3-[[2-[[[(1s)-1-[[[(1s)-3,3-difluoro-1-[[[2-(1h-indol-2-yl)ethyl]amino]carbonyl]propyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2,3-dihydro-1h-indol-2-yl]methyl]-

Structural Information

Molecular Formula
C35H39F2N5O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=CC2=CC=CC=C2N1)NC(=O)C3(CC4=CC=CC=C4N3)CC5=C(SC=C5)C(=O)O
InChI
InChI=1S/C35H39F2N5O5S/c1-20(2)15-27(32(44)40-28(17-29(36)37)31(43)38-13-11-24-16-21-7-3-5-9-25(21)39-24)41-34(47)35(18-22-8-4-6-10-26(22)42-35)19-23-12-14-48-30(23)33(45)46/h3-10,12,14,16,20,27-29,39,42H,11,13,15,17-19H2,1-2H3,(H,38,43)(H,40,44)(H,41,47)(H,45,46)/t27-,28-,35?/m0/s1
InChIKey
BYOADWMTEQMPSR-DFYGCWKOSA-N
Compound name
3-[[2-[[(2S)-1-[[(2S)-4,4-difluoro-1-[2-(1H-indol-2-yl)ethylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.264 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.27128 248.9
[M+Na]+ 702.25322 245.9
[M-H]- 678.25672 251.4
[M+NH4]+ 697.29782 251.3
[M+K]+ 718.22716 243.3
[M+H-H2O]+ 662.26126 242.0
[M+HCOO]- 724.26220 252.7
[M+CH3COO]- 738.27785 271.8
[M+Na-2H]- 700.23867 241.5
[M]+ 679.26345 249.4
[M]- 679.26455 249.4
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.