CID 16727731

Carbamic acid, [(1s)-1-[[[(1s)-2-[[(2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]-2-oxo-1-[4-[[2-(4-pyridinyl)-4-quinolinyl]oxy]phenyl]ethyl]amino]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C42H48N6O8S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=CC=CC=C32)C4=CC=NC=C4)C(=O)NC5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H48N6O8S/c1-8-27-24-42(27,38(51)48-57(53,54)29-17-18-29)47-36(49)34(45-37(50)35(40(2,3)4)46-39(52)56-41(5,6)7)26-13-15-28(16-14-26)55-33-23-32(25-19-21-43-22-20-25)44-31-12-10-9-11-30(31)33/h8-16,19-23,27,29,34-35H,1,17-18,24H2,2-7H3,(H,45,50)(H,46,52)(H,47,49)(H,48,51)/t27-,34+,35-,42?/m1/s1
InChIKey
BYQCZAJKBRNSGJ-FHJHWZIJSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxo-1-[4-(2-pyridin-4-ylquinolin-4-yl)oxyphenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

796.32544 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.33272 235.3
[M+Na]+ 819.31466 247.6
[M-H]- 795.31816 238.4
[M+NH4]+ 814.35926 240.6
[M+K]+ 835.28860 231.3
[M+H-H2O]+ 779.32270 213.8
[M+HCOO]- 841.32364 242.2
[M+CH3COO]- 855.33929 292.2
[M+Na-2H]- 817.30011 259.8
[M]+ 796.32489 268.3
[M]- 796.32599 268.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.