CID 5273384

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-[[(2s)-2-amino-2-cyclohexyl-acetyl]amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H51N5O7
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)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)[C@H](C6CCCCC6)N
InChI
InChI=1S/C41H51N5O7/c1-6-26-22-41(26,39(50)51)45-36(47)32-20-28(23-46(32)38(49)35(40(2,3)4)44-37(48)34(42)25-15-11-8-12-16-25)53-33-21-30(24-13-9-7-10-14-24)43-31-19-27(52-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34-35H,1,8,11-12,15-16,20,22-23,42H2,2-5H3,(H,44,48)(H,45,47)(H,50,51)/t26-,28-,32-,34+,35-,41-/m1/s1
InChIKey
HFUPLQJTMRDBFO-XKXNJVAISA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.37885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.38613 250.9
[M+Na]+ 748.36807 246.9
[M-H]- 724.37157 259.7
[M+NH4]+ 743.41267 242.8
[M+K]+ 764.34201 245.2
[M+H-H2O]+ 708.37611 243.9
[M+HCOO]- 770.37705 255.5
[M+CH3COO]- 784.39270 289.1
[M+Na-2H]- 746.35352 263.7
[M]+ 725.37830 249.8
[M]- 725.37940 249.8
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.