CID 5272109

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

Structural Information

Molecular Formula
C35H47N5O7
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
InChI
InChI=1S/C35H47N5O7/c1-5-23-18-35(23,34(45)46)39-31(42)27-17-24(47-28-15-16-36-26-14-10-9-13-25(26)28)19-40(27)33(44)29(20(2)3)38-32(43)30(37-21(4)41)22-11-7-6-8-12-22/h9-10,13-16,20,22-24,27,29-30H,5-8,11-12,17-19H2,1-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t23-,24-,27+,29+,30+,35?/m1/s1
InChIKey
ZTPNSVQFBBMKIQ-HRQRQJLPSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.34753 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35481 236.9
[M+Na]+ 672.33675 232.6
[M-H]- 648.34025 243.4
[M+NH4]+ 667.38135 232.1
[M+K]+ 688.31069 231.3
[M+H-H2O]+ 632.34479 230.6
[M+HCOO]- 694.34573 242.8
[M+CH3COO]- 708.36138 275.9
[M+Na-2H]- 670.32220 229.1
[M]+ 649.34698 236.0
[M]- 649.34808 236.0
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.