Metabolite Enalaprilat

Name
Enalaprilat
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 348.3936
Monoisotopic: 348.168521888
Chemical Formula
C18H24N2O5
InChI Key
LZFZMUMEGBBDTC-QEJZJMRPSA-N
InChI
InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
IUPAC Name
(2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid
SMILES
[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9754000000-3a41d05f9e4234d05b07
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-052b-0249000000-37aae68bb758e513d0fb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-0109000000-6af350dd1e827efaea26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0229000000-ba4acc6fc63688749ed7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2901000000-7748a81e82b254382367
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1911000000-57f1016ec7fb2a3e8129
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9520000000-b5c2b7981a5faeaa7f22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3910000000-e5691e83fb3252fd6485
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-0109000000-6af350dd1e827efaea26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0229000000-ba4acc6fc63688749ed7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2901000000-7748a81e82b254382367
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1911000000-57f1016ec7fb2a3e8129
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9520000000-b5c2b7981a5faeaa7f22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3910000000-e5691e83fb3252fd6485
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.4357373
predicted
DarkChem Lite v0.1.0
[M-H]-172.4106
predicted
DeepCCS 1.0 (2019)
[M-H]-191.4357373
predicted
DarkChem Lite v0.1.0
[M-H]-172.4106
predicted
DeepCCS 1.0 (2019)
[M+H]+191.3745373
predicted
DarkChem Lite v0.1.0
[M+H]+174.80615
predicted
DeepCCS 1.0 (2019)
[M+H]+191.3745373
predicted
DarkChem Lite v0.1.0
[M+H]+174.80615
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.8342373
predicted
DarkChem Lite v0.1.0
[M+Na]+180.71869
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.8342373
predicted
DarkChem Lite v0.1.0
[M+Na]+180.71869
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0041886
KEGG Compound
C11720
ChemSpider
4575429
BindingDB
50367254
ChEBI
4786
ChEMBL
CHEMBL577
ZINC
ZINC000003812851
PDBe Ligand
EAL
Wikipedia
Enalaprilat
Predicted Properties
PropertyValueSource
Water Solubility0.876 mg/mLALOGPS
logP-0.09ALOGPS
logP-1.1Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)7.83Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106.94 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity90.06 m3·mol-1Chemaxon
Polarizability35.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon