CID 16076925

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[[2-(3-thienyl)-4-pyridinyl]oxy]methyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C32H41N5O8S2
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)COC4=CC(=NC=C4)C5=CSC=C5)NC(=O)OC
InChI
InChI=1S/C32H41N5O8S2/c1-6-21-15-32(21,29(40)36-47(42,43)23-7-8-23)35-27(38)25-13-19(16-37(25)28(39)26(31(2,3)4)34-30(41)44-5)17-45-22-9-11-33-24(14-22)20-10-12-46-18-20/h6,9-12,14,18-19,21,23,25-26H,1,7-8,13,15-17H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,21-,25+,26-,32-/m1/s1
InChIKey
URBOMHPXKBQTIW-AVHGEKALSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-thiophen-3-ylpyridin-4-yl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2397 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.24698 226.3
[M+Na]+ 710.22892 223.8
[M-H]- 686.23242 234.6
[M+NH4]+ 705.27352 218.8
[M+K]+ 726.20286 221.1
[M+H-H2O]+ 670.23696 226.0
[M+HCOO]- 732.23790 229.5
[M+CH3COO]- 746.25355 269.1
[M+Na-2H]- 708.21437 225.2
[M]+ 687.23915 235.1
[M]- 687.24025 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.