CID 16076914

(2s,4r)-1-[(2s)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethyl-butanoyl]-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[4-(2-thienyl)pyrimidin-2-yl]oxy-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C33H42N6O7S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=CC(=N4)C5=CC=CS5)NC(=O)CC6CC6
InChI
InChI=1S/C33H42N6O7S2/c1-5-20-17-33(20,30(43)38-48(44,45)22-10-11-22)37-28(41)24-16-21(46-31-34-13-12-23(35-31)25-7-6-14-47-25)18-39(24)29(42)27(32(2,3)4)36-26(40)15-19-8-9-19/h5-7,12-14,19-22,24,27H,1,8-11,15-18H2,2-4H3,(H,36,40)(H,37,41)(H,38,43)/t20-,21-,24+,27-,33-/m1/s1
InChIKey
ILRSYLQUBBWRJH-VLDVOICWSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(4-thiophen-2-ylpyrimidin-2-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.2556 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.26288 218.1
[M+Na]+ 721.24482 213.2
[M-H]- 697.24832 224.5
[M+NH4]+ 716.28942 206.4
[M+K]+ 737.21876 211.5
[M+H-H2O]+ 681.25286 220.0
[M+HCOO]- 743.25380 218.7
[M+CH3COO]- 757.26945 267.3
[M+Na-2H]- 719.23027 214.1
[M]+ 698.25505 224.4
[M]- 698.25615 224.4
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.