Metabolite Moexiprilat

Name

Moexiprilat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 470.5149
Monoisotopic: 470.205301324

Chemical Formula

C₂₅H₃₀N₂O₇

InChI Key

CMPAGYDKASJORH-YSSFQJQWSA-N

InChI

InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1

IUPAC Name

(3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

SMILES

COC1=C(OC)C=C2CN([C@@H](CC2=C1)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O

Reactions

Moexipril

Moexiprilat

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-1390300000-fa4889302f9a101e795b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ul-0491500000-ec0d026a4737117523ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ldv-0416900000-93134bbe53ec7959c01d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0767900000-6d8c4dcf0e73c0ce44c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbi-0796400000-a964017ec8974243fead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0103-2892100000-2d7190c6237fe7af5e06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-1973000000-808dfafbf99983a4de22
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ul-0491500000-ec0d026a4737117523ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ldv-0416900000-93134bbe53ec7959c01d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0767900000-6d8c4dcf0e73c0ce44c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbi-0796400000-a964017ec8974243fead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0103-2892100000-2d7190c6237fe7af5e06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-1973000000-808dfafbf99983a4de22
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.6959395	predicted	DarkChem Lite v0.1.0
[M-H]-	195.37106	predicted	DeepCCS 1.0 (2019)
[M-H]-	215.6959395	predicted	DarkChem Lite v0.1.0
[M-H]-	195.37106	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.0934395	predicted	DarkChem Lite v0.1.0
[M+H]+	197.76662	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.0934395	predicted	DarkChem Lite v0.1.0
[M+H]+	197.76662	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.1190395	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.65184	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.1190395	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.65184	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 49970
ChEMBL: CHEMBL1201405
ZINC: ZINC000003789196

Predicted Properties

Property	Value	Source
Water Solubility	0.0303 mg/mL	ALOGPS
logP	0.89	ALOGPS
logP	0.074	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.91	Chemaxon
pKa (Strongest Basic)	7.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	125.4 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	123.36 m³·mol^-1	Chemaxon
Polarizability	49.53 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Moexiprilat

Structure for Moexiprilat

Collision Cross Sections (CCS)