CID 16727730

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

Structural Information

Molecular Formula
C37H44ClN5O8S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=CC=CC=C32)Cl)C(=O)NC4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H44ClN5O8S/c1-8-22-20-37(22,33(46)43-52(48,49)24-17-18-24)42-31(44)29(40-32(45)30(35(2,3)4)41-34(47)51-36(5,6)7)21-13-15-23(16-14-21)50-27-19-28(38)39-26-12-10-9-11-25(26)27/h8-16,19,22,24,29-30H,1,17-18,20H2,2-7H3,(H,40,45)(H,41,47)(H,42,44)(H,43,46)/t22-,29+,30-,37?/m1/s1
InChIKey
AJOGXRBBWMWYAY-VEQYOQSISA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-1-[4-(2-chloroquinolin-4-yl)oxyphenyl]-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.2599 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.26718 234.9
[M+Na]+ 776.24912 232.0
[M-H]- 752.25262 241.9
[M+NH4]+ 771.29372 224.3
[M+K]+ 792.22306 231.2
[M+H-H2O]+ 736.25716 232.9
[M+HCOO]- 798.25810 237.1
[M+CH3COO]- 812.27375 284.7
[M+Na-2H]- 774.23457 238.2
[M]+ 753.25935 246.3
[M]- 753.26045 246.3
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.