CID 16076933

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

Structural Information

Molecular Formula
C31H40N6O7S
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)NC4=NC=CC5=CC=CC=C54)NC(=O)OC
InChI
InChI=1S/C31H40N6O7S/c1-6-19-16-31(19,28(40)36-45(42,43)21-11-12-21)35-26(38)23-15-20(33-25-22-10-8-7-9-18(22)13-14-32-25)17-37(23)27(39)24(30(2,3)4)34-29(41)44-5/h6-10,13-14,19-21,23-24H,1,11-12,15-17H2,2-5H3,(H,32,33)(H,34,41)(H,35,38)(H,36,40)/t19-,20-,23+,24-,31-/m1/s1
InChIKey
ADGKLVPZZQSVPR-XOEQMREGSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(isoquinolin-1-ylamino)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

640.26794 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27522 227.1
[M+Na]+ 663.25716 225.7
[M-H]- 639.26066 234.0
[M+NH4]+ 658.30176 220.0
[M+K]+ 679.23110 222.7
[M+H-H2O]+ 623.26520 225.3
[M+HCOO]- 685.26614 233.1
[M+CH3COO]- 699.28179 269.4
[M+Na-2H]- 661.24261 227.3
[M]+ 640.26739 233.6
[M]- 640.26849 233.6
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.