CID 5272111

(2r)-1-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[(2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H51N5O7
SMILES
CC[C@@H]1CC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OC4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C41H51N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h6,8-9,12-15,18-19,21,24,27-29,33,35-36H,5,7,10-11,16-17,20,22-23H2,1-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33+,35+,36+,41?/m1/s1
InChIKey
YKNJNPJKKWPKRC-XWDLKQSFSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.37885 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.38613 248.4
[M+Na]+ 748.36807 242.8
[M-H]- 724.37157 257.1
[M+NH4]+ 743.41267 240.0
[M+K]+ 764.34201 241.7
[M+H-H2O]+ 708.37611 241.0
[M+HCOO]- 770.37705 253.5
[M+CH3COO]- 784.39270 289.1
[M+Na-2H]- 746.35352 240.2
[M]+ 725.37830 247.1
[M]- 725.37940 247.1
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.