CID 5277200

(2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-2-[(2-methoxyacetyl)amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C39H47N5O9S
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)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)COC
InChI
InChI=1S/C39H47N5O9S/c1-7-24-20-39(24,37(48)43-54(49,50)27-14-15-27)42-35(46)31-18-26(21-44(31)36(47)34(38(2,3)4)41-33(45)22-51-5)53-32-19-29(23-11-9-8-10-12-23)40-30-17-25(52-6)13-16-28(30)32/h7-13,16-17,19,24,26-27,31,34H,1,14-15,18,20-22H2,2-6H3,(H,41,45)(H,42,46)(H,43,48)/t24-,26-,31+,34-,39-/m1/s1
InChIKey
XTJVVXBXCUIBPW-XTDSUICASA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

761.30945 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.31673 246.9
[M+Na]+ 784.29867 243.9
[M-H]- 760.30217 255.4
[M+NH4]+ 779.34327 235.4
[M+K]+ 800.27261 242.6
[M+H-H2O]+ 744.30671 244.6
[M+HCOO]- 806.30765 251.1
[M+CH3COO]- 820.32330 286.2
[M+Na-2H]- 782.28412 251.8
[M]+ 761.30890 256.6
[M]- 761.31000 256.6
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

patents stripe