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(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid
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ChemBase ID:
312851
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Molecular Formular:
C21H31N3O5
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Molecular Mass:
405.48794
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Monoisotopic Mass:
405.22637111
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SMILES and InChIs
SMILES:
c1cccc(c1)CC[C@H](N[C@H](C(=O)N1[C@@H](CCC1)C(=O)O)CCCCN)C(=O)O
Canonical SMILES:
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1
InChI:
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKey:
RLAWWYSOJDYHDC-BZSNNMDCSA-N
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Cite this record
CBID:312851 http://www.chembase.cn/molecule-312851.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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Synonyms
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Prinivil
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Lisinopril (Zestril)
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.1725657
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-3.1054642
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LogD (pH = 7.4)
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-3.1834292
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Log P
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-3.1026032
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Molar Refractivity
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107.3691 cm3
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Polarizability
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42.540714 Å3
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Polar Surface Area
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132.96 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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RAAS
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent