CID 5280056

(2s,4r)-1-[(2s)-2-[(2-cyclopropylacetyl)amino]-3-methyl-butanoyl]-n-[(1r,2r)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C40H49N5O8S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)CC4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C40H49N5O8S/c1-5-26-21-40(26,39(49)44-54(50,51)29-14-15-29)43-37(47)33-19-28(22-45(33)38(48)36(23(2)3)42-35(46)17-24-11-12-24)53-34-20-31(25-9-7-6-8-10-25)41-32-18-27(52-4)13-16-30(32)34/h6-10,13,16,18,20,23-24,26,28-29,33,36H,5,11-12,14-15,17,19,21-22H2,1-4H3,(H,42,46)(H,43,47)(H,44,49)/t26-,28-,33+,36+,40-/m1/s1
InChIKey
SQSXWBJCNUOTJF-FIYVTKSWSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3-methylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.3302 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.33748 227.7
[M+Na]+ 782.31942 222.1
[M-H]- 758.32292 234.9
[M+NH4]+ 777.36402 214.0
[M+K]+ 798.29336 222.1
[M+H-H2O]+ 742.32746 228.1
[M+HCOO]- 804.32840 230.1
[M+CH3COO]- 818.34405 279.7
[M+Na-2H]- 780.30487 222.4
[M]+ 759.32965 235.1
[M]- 759.33075 235.1
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.