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(3R)-2-[(2S)-2-{[(2S)-1-oxo-4-phenyl-1-(propan-2-yloxy)butan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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ChemBase ID:
166228
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Molecular Formular:
C26H32N2O5
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Molecular Mass:
452.54268
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Monoisotopic Mass:
452.23112213
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SMILES and InChIs
SMILES:
c1ccc2c(c1)C[C@@H](N(C2)C(=O)[C@@H](N[C@H](C(=O)OC(C)C)CCc1ccccc1)C)C(=O)O
Canonical SMILES:
CC(OC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)C)CCc1ccccc1)C
InChI:
InChI=1S/C26H32N2O5/c1-17(2)33-26(32)22(14-13-19-9-5-4-6-10-19)27-18(3)24(29)28-16-21-12-8-7-11-20(21)15-23(28)25(30)31/h4-12,17-18,22-23,27H,13-16H2,1-3H3,(H,30,31)/t18-,22-,23+/m0/s1
InChIKey:
AENRMBPCEXBKLS-OFAXGOBFSA-N
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Cite this record
CBID:166228 http://www.chembase.cn/molecule-166228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R)-2-[(2S)-2-{[(2S)-1-oxo-4-phenyl-1-(propan-2-yloxy)butan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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IUPAC Traditional name
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(3R)-2-[(2S)-2-{[(2S)-1-isopropoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
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Synonyms
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(3S)-3,4-Dihydro-2-[(2S)-2-[[(1S)-1-[(1-methylethoxy)carbonyl]-3-phenylpropyl]amino]-1-oxopropyl]-3(1H)-isoquinolinecarboxylic Acid
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O-Desethyl-O-isopropyl Quinapril
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.7003403
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.100904
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LogD (pH = 7.4)
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0.73145
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Log P
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2.3808942
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Molar Refractivity
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124.3746 cm3
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Polarizability
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48.9853 Å3
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Polar Surface Area
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95.94 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent