Metabolite Quinaprilat

Name

Quinaprilat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 410.4629
Monoisotopic: 410.184171952

Chemical Formula

C₂₃H₂₆N₂O₅

InChI Key

FLSLEGPOVLMJMN-YSSFQJQWSA-N

InChI

InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

IUPAC Name

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

SMILES

[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(O)=O

Reactions

Quinapril

Quinaprilat

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0403-2925000000-e4de4c2b1f51a90ebc34
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xu-0858900000-77807a22c741a7540903
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0539700000-97e0616551e10460fdd8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0419000000-7f595195efca4427c9f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00o0-0903000000-1926c7d49cb141db2ddc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-3922000000-06951c1b8deb18dded23
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08gi-2900000000-9fca96fb15000eb3c87d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xu-0858900000-77807a22c741a7540903
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0539700000-97e0616551e10460fdd8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0419000000-7f595195efca4427c9f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00o0-0903000000-1926c7d49cb141db2ddc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-3922000000-06951c1b8deb18dded23
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08gi-2900000000-9fca96fb15000eb3c87d
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]-	211.7380624	predicted	DarkChem Lite v0.1.0
[M-H]-	181.51772	predicted	DeepCCS 1.0 (2019)
[M-H]-	211.7380624	predicted	DarkChem Lite v0.1.0
[M-H]-	181.51772	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.7828624	predicted	DarkChem Lite v0.1.0
[M+H]+	183.91327	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.7828624	predicted	DarkChem Lite v0.1.0
[M+H]+	183.91327	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.7565624	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.8258	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.7565624	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.8258	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0042005
ChemSpider: 97106
BindingDB: 50367258
ChEBI: 140296
ChEMBL: CHEMBL1733
ZINC: ZINC000004217387
Wikipedia: Quinaprilat

Predicted Properties

Property	Value	Source
Water Solubility	0.0359 mg/mL	ALOGPS
logP	0.81	ALOGPS
logP	0.3	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.07	Chemaxon
pKa (Strongest Basic)	7.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	106.94 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	110.44 m³·mol^-1	Chemaxon
Polarizability	42.76 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 Quinaprilat

Structure for Quinaprilat

Collision Cross Sections (CCS)