CID 503081

2-quinolinecarboxamide, n-[(1s)-2-[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxoethyl]-

Structural Information

Molecular Formula
C41H44N4O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C41H44N4O5S/c1-41(2,3)45-38(47)31-15-9-11-17-37(31)51-26-36(46)34(24-27-12-6-5-7-13-27)43-40(49)35(25-28-18-21-30(50-4)22-19-28)44-39(48)33-23-20-29-14-8-10-16-32(29)42-33/h5-23,34-36,46H,24-26H2,1-4H3,(H,43,49)(H,44,48)(H,45,47)/t34-,35-,36-/m0/s1
InChIKey
ULESAMQHUZSIAF-KVBYWJEESA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.3032 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.31048 261.2
[M+Na]+ 727.29242 256.2
[M-H]- 703.29592 268.2
[M+NH4]+ 722.33702 255.5
[M+K]+ 743.26636 252.7
[M+H-H2O]+ 687.30046 248.5
[M+HCOO]- 749.30140 267.3
[M+CH3COO]- 763.31705 283.1
[M+Na-2H]- 725.27787 260.5
[M]+ 704.30265 262.9
[M]- 704.30375 262.9
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.