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2-[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid
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ChemBase ID:
312858
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Molecular Formular:
C23H28N2O5S2
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Molecular Mass:
476.60882
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Monoisotopic Mass:
476.14396401
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SMILES and InChIs
SMILES:
c1cccc(c1)CC[C@H](N[C@@H]1C(=O)N(C[C@H](SC1)c1sccc1)CC(=O)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)[C@@H](N[C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1
InChI:
InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1
InChIKey:
FIQOFIRCTOWDOW-BJLQDIEVSA-N
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Cite this record
CBID:312858 http://www.chembase.cn/molecule-312858.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid
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IUPAC Traditional name
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[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid
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Synonyms
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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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3.87721
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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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1.7803457
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LogD (pH = 7.4)
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0.22307292
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Log P
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2.042777
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Molar Refractivity
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124.0999 cm3
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Polarizability
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48.907978 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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11
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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