CID 500659

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(2-phenylquinazolin-4-yloxy)pyrrolidin-2-yl}carbonylamino)-2-cyclopropylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H49N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C3CC3)C(=O)O)OC4=NC(=NC5=CC=CC=C54)C6=CC=CC=C6)NC7=CC=C(C=C7)C(=O)OC(C)(C)C
InChI
InChI=1S/C43H49N5O7/c1-41(2,3)34(44-28-20-18-27(19-21-28)39(51)55-42(4,5)6)38(50)48-24-29(22-33(48)36(49)47-43(40(52)53)23-31(43)25-16-17-25)54-37-30-14-10-11-15-32(30)45-35(46-37)26-12-8-7-9-13-26/h7-15,18-21,25,29,31,33-34,44H,16-17,22-24H2,1-6H3,(H,47,49)(H,52,53)/t29-,31-,33+,34-,43?/m1/s1
InChIKey
GYLKNSRGEILAKM-JYHIGZTLSA-N
Compound name
(2R)-2-cyclopropyl-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3632 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.37048 249.0
[M+Na]+ 770.35242 246.7
[M-H]- 746.35592 258.7
[M+NH4]+ 765.39702 236.1
[M+K]+ 786.32636 245.3
[M+H-H2O]+ 730.36046 244.4
[M+HCOO]- 792.36140 253.7
[M+CH3COO]- 806.37705 283.4
[M+Na-2H]- 768.33787 245.4
[M]+ 747.36265 253.9
[M]- 747.36375 253.9
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.