CID 5278211

1-[[(4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[[8-(trifluoromethyl)-4-quinolyl]sulfanyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H42F3N5O6S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)SC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C34H42F3N5O6S/c1-18(2)26(40-30(45)27(39-19(3)43)20-8-5-4-6-9-20)31(46)42-17-21(16-24(42)29(44)41-33(13-14-33)32(47)48)49-25-12-15-38-28-22(25)10-7-11-23(28)34(35,36)37/h7,10-12,15,18,20-21,24,26-27H,4-6,8-9,13-14,16-17H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t21-,24?,26+,27+/m1/s1
InChIKey
SPVAKHUYIVAADM-NQWCGZPKSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[8-(trifluoromethyl)quinolin-4-yl]sulfanylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.28076 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.28804 233.1
[M+Na]+ 728.26998 229.1
[M-H]- 704.27348 235.0
[M+NH4]+ 723.31458 226.7
[M+K]+ 744.24392 226.6
[M+H-H2O]+ 688.27802 226.4
[M+HCOO]- 750.27896 230.4
[M+CH3COO]- 764.29461 280.3
[M+Na-2H]- 726.25543 227.5
[M]+ 705.28021 230.3
[M]- 705.28131 230.3
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.