CID 5277297

(2s,4r)-1-[(2s)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-vinyl-cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C46H60N6O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)N(C)C(C)(C)C
InChI
InChI=1S/C46H60N6O8S/c1-10-30-26-46(30,41(55)50-61(57,58)45(20-21-45)25-28-16-17-28)49-39(53)36-23-32(27-52(36)40(54)38(43(2,3)4)48-42(56)51(8)44(5,6)7)60-37-24-34(29-14-12-11-13-15-29)47-35-22-31(59-9)18-19-33(35)37/h10-15,18-19,22,24,28,30,32,36,38H,1,16-17,20-21,23,25-27H2,2-9H3,(H,48,56)(H,49,53)(H,50,55)/t30?,32-,36+,38-,46+/m1/s1
InChIKey
IRHNJOZFYLYJEV-FWVKWGAYSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.4193 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.42658 246.5
[M+Na]+ 879.40852 258.5
[M-H]- 855.41202 250.2
[M+NH4]+ 874.45312 251.4
[M+K]+ 895.38246 245.5
[M+H-H2O]+ 839.41656 227.9
[M+HCOO]- 901.41750 252.8
[M+CH3COO]- 915.43315 292.2
[M+Na-2H]- 877.39397 266.6
[M]+ 856.41875 270.7
[M]- 856.41985 270.7
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.