CID 507600

(4s)-5-[(2s,4s)-2-[[(1s)-3,3-difluoro-1-[2-(2-phenylphenyl)ethylcarbamoyl]propyl]carbamoyl]-4-phenyl-pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H46F2N4O7
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CC=CC=C2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C39H46F2N4O7/c1-25(2)24-52-39(51)44-31(17-18-35(46)47)38(50)45-23-29(26-11-5-3-6-12-26)21-33(45)37(49)43-32(22-34(40)41)36(48)42-20-19-28-15-9-10-16-30(28)27-13-7-4-8-14-27/h3-16,25,29,31-34H,17-24H2,1-2H3,(H,42,48)(H,43,49)(H,44,51)(H,46,47)/t29-,31+,32+,33+/m1/s1
InChIKey
YWJPTZRZZRLKPL-PESDVKBKSA-N
Compound name
(4S)-5-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-(2-phenylphenyl)ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.33344 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.34072 266.4
[M+Na]+ 743.32266 258.6
[M-H]- 719.32616 270.8
[M+NH4]+ 738.36726 260.1
[M+K]+ 759.29660 257.8
[M+H-H2O]+ 703.33070 253.0
[M+HCOO]- 765.33164 274.1
[M+CH3COO]- 779.34729 287.1
[M+Na-2H]- 741.30811 253.6
[M]+ 720.33289 263.2
[M]- 720.33399 263.2
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.