CID 44251769

N-((r)-3-(benzo[b]thiophen-3-yl)-1-(((r)-1-(((s)-1-((4-carbamoylpiperidin-4-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(1h-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)piperidine-4-carboxamide

Structural Information

Molecular Formula
C43H50N8O5S
SMILES
C1CNCCC1C(=O)N[C@H](CC2=CSC3=CC=CC=C32)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N
InChI
InChI=1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1
InChIKey
KUBPNVYPKPWGRJ-LIVOIKKVSA-N
Compound name
4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

790.3625 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.36978 254.8
[M+Na]+ 813.35172 262.1
[M-H]- 789.35522 256.0
[M+NH4]+ 808.39632 259.4
[M+K]+ 829.32566 259.9
[M+H-H2O]+ 773.35976 231.5
[M+HCOO]- 835.36070 260.2
[M+CH3COO]- 849.37635 263.1
[M+Na-2H]- 811.33717 274.0
[M]+ 790.36195 299.5
[M]- 790.36305 299.5
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

patents stripe