CID 507723

[1,1'-biphenyl]-2-carboxylic acid, 2'-[[[(1s)-1-[[[(1s)-1-[[[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-

Structural Information

Molecular Formula
C36H42F2N4O7
SMILES
CCOC(=O)CNC1=CC=CC(=C1)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C36H42F2N4O7/c1-4-49-32(43)21-40-24-11-9-10-23(19-24)16-17-39-34(45)30(20-31(37)38)42-35(46)29(18-22(2)3)41-33(44)27-14-7-5-12-25(27)26-13-6-8-15-28(26)36(47)48/h5-15,19,22,29-31,40H,4,16-18,20-21H2,1-3H3,(H,39,45)(H,41,44)(H,42,46)(H,47,48)/t29-,30-/m0/s1
InChIKey
QBRZXLBIPWPXQY-KYJUHHDHSA-N
Compound name
2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.3022 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.30948 262.4
[M+Na]+ 703.29142 256.5
[M-H]- 679.29492 265.1
[M+NH4]+ 698.33602 257.5
[M+K]+ 719.26536 256.4
[M+H-H2O]+ 663.29946 248.6
[M+HCOO]- 725.30040 274.0
[M+CH3COO]- 739.31605 285.8
[M+Na-2H]- 701.27687 251.7
[M]+ 680.30165 261.3
[M]- 680.30275 261.3
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.