CID 5278194

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

Structural Information

Molecular Formula
C36H46N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C36H46N4O7/c1-22(2)30(38-33(43)31(37-23(3)41)26-12-8-5-9-13-26)34(44)40-21-28(20-29(40)32(42)39-36(18-19-36)35(45)46)47-27-16-14-25(15-17-27)24-10-6-4-7-11-24/h4,6-7,10-11,14-17,22,26,28-31H,5,8-9,12-13,18-21H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t28-,29?,30+,31+/m1/s1
InChIKey
FYYAXEIVKYTDHF-YBZGMHNUSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.3367 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.34398 231.6
[M+Na]+ 669.32592 226.1
[M-H]- 645.32942 241.2
[M+NH4]+ 664.37052 226.7
[M+K]+ 685.29986 225.6
[M+H-H2O]+ 629.33396 224.9
[M+HCOO]- 691.33490 240.4
[M+CH3COO]- 705.35055 273.0
[M+Na-2H]- 667.31137 223.3
[M]+ 646.33615 228.9
[M]- 646.33725 228.9
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.