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2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methylpropyl)benzamide
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ChemBase ID:
210071
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Molecular Formular:
C31H30N4O3
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Molecular Mass:
506.5949
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Monoisotopic Mass:
506.23179084
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SMILES and InChIs
SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCC(C)C)cccc1
Canonical SMILES:
CC(CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1)C
InChI:
InChI=1S/C31H30N4O3/c1-18(2)17-32-29(36)22-9-5-7-11-25(22)35-30(37)26-16-23-21-8-4-6-10-24(21)33-27(23)28(34(26)31(35)38)20-14-12-19(3)13-15-20/h4-15,18,26,28,33H,16-17H2,1-3H3,(H,32,36)/t26-,28?/m0/s1
InChIKey:
KFNGRAFBEUCEKY-QODXOHEASA-N
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Cite this record
CBID:210071 http://www.chembase.cn/molecule-210071.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methylpropyl)benzamide
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IUPAC Traditional name
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2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methylpropyl)benzamide
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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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12.8932905
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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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5.266452
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LogD (pH = 7.4)
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5.266451
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Log P
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5.2664523
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Molar Refractivity
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146.2919 cm3
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Polarizability
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56.82854 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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5
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Lipinski's Rule of Five
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false
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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