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(2S)-N-(3-chlorophenyl)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide
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ChemBase ID:
195502
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Molecular Formular:
C23H27ClN4O3S
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Molecular Mass:
475.00348
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Monoisotopic Mass:
474.14923942
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SMILES and InChIs
SMILES:
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(Cl)ccc4)CCSC)C[C@H](C2)C3)cccc1=O
Canonical SMILES:
CSCC[C@@H](C(=O)Nc1cccc(c1)Cl)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI:
InChI=1S/C23H27ClN4O3S/c1-32-9-8-19(22(30)25-18-5-2-4-17(24)11-18)26-23(31)27-12-15-10-16(14-27)20-6-3-7-21(29)28(20)13-15/h2-7,11,15-16,19H,8-10,12-14H2,1H3,(H,25,30)(H,26,31)/t15-,16+,19+/m1/s1
InChIKey:
HOEVTVNUOCNYBX-GJYPPUQNSA-N
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Cite this record
CBID:195502 http://www.chembase.cn/molecule-195502.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-(3-chlorophenyl)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide
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IUPAC Traditional name
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(2S)-N-(3-chlorophenyl)-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonylamino]butanamide
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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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13.021981
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.9567413
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LogD (pH = 7.4)
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1.9567407
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Log P
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1.9567417
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Molar Refractivity
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130.8169 cm3
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Polarizability
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48.683662 Å3
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Polar Surface Area
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81.75 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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L-AA isomer
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent