CID 461202

N-(3-(2(s)-(n-(tert-butyl)carbamoyl)-4(r)-(2-pyridylmethylthio)piperidyl)-1(s)-benzylpropyl)-3-methyl-2(s)-(2-quinolylcarbonylamino)butanamide

Structural Information

Molecular Formula
C41H52N6O3S
SMILES
CC(C)[C@@H](C(=O)N[C@H](CCN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)SCC2=CC=CC=N2)CC3=CC=CC=C3)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H52N6O3S/c1-28(2)37(45-38(48)35-19-18-30-15-9-10-17-34(30)44-35)40(50)43-31(25-29-13-7-6-8-14-29)20-23-47-24-21-33(51-27-32-16-11-12-22-42-32)26-36(47)39(49)46-41(3,4)5/h6-19,22,28,31,33,36-37H,20-21,23-27H2,1-5H3,(H,43,50)(H,45,48)(H,46,49)/t31-,33-,36+,37+/m1/s1
InChIKey
PQZLQPRMYBDNRL-SVHMKQDUSA-N
Compound name
N-[(2S)-1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfanyl)piperidin-1-yl]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.38214 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.38942 260.6
[M+Na]+ 731.37136 254.2
[M-H]- 707.37486 265.4
[M+NH4]+ 726.41596 253.0
[M+K]+ 747.34530 248.9
[M+H-H2O]+ 691.37940 247.3
[M+HCOO]- 753.38034 261.6
[M+CH3COO]- 767.39599 286.9
[M+Na-2H]- 729.35681 258.1
[M]+ 708.38159 258.5
[M]- 708.38269 258.5
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.