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(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(2-methylpropyl)pentanamide
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ChemBase ID:
210325
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Molecular Formular:
C24H32N4O3
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Molecular Mass:
424.53588
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Monoisotopic Mass:
424.2474409
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SMILES and InChIs
SMILES:
N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC(C)C)CC(C)C
Canonical SMILES:
CC(CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C)C
InChI:
InChI=1S/C24H32N4O3/c1-14(2)12-19(21(29)25-13-15(3)4)28-22(30)24(5)20-17(10-11-27(24)23(28)31)16-8-6-7-9-18(16)26-20/h6-9,14-15,19,26H,10-13H2,1-5H3,(H,25,29)/t19-,24-/m0/s1
InChIKey:
DFQULSBWMPZVLM-CYFREDJKSA-N
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Cite this record
CBID:210325 http://www.chembase.cn/molecule-210325.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(2-methylpropyl)pentanamide
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IUPAC Traditional name
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(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(2-methylpropyl)pentanamide
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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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14.879922
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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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3.386873
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LogD (pH = 7.4)
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3.386873
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Log P
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3.386873
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Molar Refractivity
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118.8995 cm3
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Polarizability
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47.15449 Å3
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Polar Surface Area
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85.51 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)
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