CID 5278208

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

Structural Information

Molecular Formula
C33H43N5O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=NC=CC4=CC=CC=C43)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C33H43N5O7/c1-19(2)26(36-29(41)27(35-20(3)39)22-10-5-4-6-11-22)31(42)38-18-23(17-25(38)28(40)37-33(14-15-33)32(43)44)45-30-24-12-8-7-9-21(24)13-16-34-30/h7-9,12-13,16,19,22-23,25-27H,4-6,10-11,14-15,17-18H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)/t23-,25?,26+,27+/m1/s1
InChIKey
VHCLVXAIJUAIEI-YAKXMBEYSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.3162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32348 229.2
[M+Na]+ 644.30542 225.0
[M-H]- 620.30892 235.8
[M+NH4]+ 639.35002 225.2
[M+K]+ 660.27936 223.9
[M+H-H2O]+ 604.31346 222.8
[M+HCOO]- 666.31440 235.8
[M+CH3COO]- 680.33005 269.3
[M+Na-2H]- 642.29087 222.7
[M]+ 621.31565 227.3
[M]- 621.31675 227.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.