CID 503497

(4s)-4-(tert-butoxycarbonylamino)-5-[[(1s)-1-[[(1s)-1-[2-(2-chlorophenyl)ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H41ClF2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19-,20-,21-/m0/s1
InChIKey
OPACFFJINGAWIU-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[2-(2-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2632 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.27048 225.9
[M+Na]+ 641.25242 241.8
[M-H]- 617.25592 241.4
[M+NH4]+ 636.29702 240.1
[M+K]+ 657.22636 238.0
[M+H-H2O]+ 601.26046 227.6
[M+HCOO]- 663.26140 215.9
[M+CH3COO]- 677.27705 271.0
[M+Na-2H]- 639.23787 219.8
[M]+ 618.26265 219.0
[M]- 618.26375 219.0
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

No patent data available for this compound.