CID 5278201

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

Structural Information

Molecular Formula
C34H49N5O8
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=CC(=C3)N4CCOCC4)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C34H49N5O8/c1-21(2)28(36-31(42)29(35-22(3)40)23-8-5-4-6-9-23)32(43)39-20-26(19-27(39)30(41)37-34(12-13-34)33(44)45)47-25-11-7-10-24(18-25)38-14-16-46-17-15-38/h7,10-11,18,21,23,26-29H,4-6,8-9,12-17,19-20H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H,44,45)/t26-,27?,28+,29+/m1/s1
InChIKey
HRRFWPBOUSKIPT-POQGNYHUSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-morpholin-4-ylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.3581 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.36538 233.9
[M+Na]+ 678.34732 226.8
[M-H]- 654.35082 242.3
[M+NH4]+ 673.39192 226.0
[M+K]+ 694.32126 228.2
[M+H-H2O]+ 638.35536 227.2
[M+HCOO]- 700.35630 237.2
[M+CH3COO]- 714.37195 274.5
[M+Na-2H]- 676.33277 225.0
[M]+ 655.35755 229.5
[M]- 655.35865 229.5
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.