CID 507664

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

Structural Information

Molecular Formula
C35H43F2N5O7
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=CNC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C35H43F2N5O7/c1-21(2)20-49-35(48)41-27(12-13-31(43)44)34(47)42-19-24(22-8-4-3-5-9-22)16-29(42)33(46)40-28(17-30(36)37)32(45)38-15-14-23-18-39-26-11-7-6-10-25(23)26/h3-11,18,21,24,27-30,39H,12-17,19-20H2,1-2H3,(H,38,45)(H,40,46)(H,41,48)(H,43,44)/t24-,27+,28+,29+/m1/s1
InChIKey
UKGNTQPCAFEWPV-KHUDPXOFSA-N
Compound name
(4S)-5-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-[2-(1H-indol-3-yl)ethylamino]-1-oxobutan-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

683.31305 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.32033 254.1
[M+Na]+ 706.30227 248.1
[M-H]- 682.30577 255.8
[M+NH4]+ 701.34687 251.0
[M+K]+ 722.27621 247.4
[M+H-H2O]+ 666.31031 243.1
[M+HCOO]- 728.31125 261.4
[M+CH3COO]- 742.32690 277.8
[M+Na-2H]- 704.28772 242.8
[M]+ 683.31250 252.2
[M]- 683.31360 252.2
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.