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(2S)-N-(3,4-dimethylphenyl)-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:
195660
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Molecular Formular:
C25H32N4O3S
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Molecular Mass:
468.61158
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Monoisotopic Mass:
468.2195119
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SMILES and InChIs
SMILES:
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)C)C)CCSC)C[C@H](C2)C3)cccc1=O
Canonical SMILES:
CSCC[C@@H](C(=O)Nc1ccc(c(c1)C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI:
InChI=1S/C25H32N4O3S/c1-16-7-8-20(11-17(16)2)26-24(31)21(9-10-33-3)27-25(32)28-13-18-12-19(15-28)22-5-4-6-23(30)29(22)14-18/h4-8,11,18-19,21H,9-10,12-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19+,21+/m1/s1
InChIKey:
GFDZUPWISVEMTF-DYXWJJEUSA-N
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Cite this record
CBID:195660 http://www.chembase.cn/molecule-195660.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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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13.593088
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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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2.3795395
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LogD (pH = 7.4)
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2.3795395
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Log P
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2.3795397
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Molar Refractivity
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136.0945 cm3
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Polarizability
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50.313385 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