CID 500641

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(naphthylmethoxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C35H45N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C35H45N3O7/c1-5-25-19-35(25,32(41)42)37-30(39)28-18-26(44-21-24-16-11-15-22-12-9-10-17-27(22)24)20-38(28)31(40)29(23-13-7-6-8-14-23)36-33(43)45-34(2,3)4/h5,9-12,15-17,23,25-26,28-29H,1,6-8,13-14,18-21H2,2-4H3,(H,36,43)(H,37,39)(H,41,42)/t25-,26+,28-,29-,35?/m0/s1
InChIKey
RWWQZRHLTYGYDH-QPZJFWSTSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.32574 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.33302 235.0
[M+Na]+ 642.31496 232.7
[M-H]- 618.31846 242.8
[M+NH4]+ 637.35956 233.1
[M+K]+ 658.28890 230.2
[M+H-H2O]+ 602.32300 228.7
[M+HCOO]- 664.32394 241.9
[M+CH3COO]- 678.33959 265.5
[M+Na-2H]- 640.30041 229.7
[M]+ 619.32519 235.0
[M]- 619.32629 235.0
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.