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(2S)-N-(3,3-diphenylpropyl)-3-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]butanamide
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ChemBase ID:
210299
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Molecular Formular:
C34H36N4O3
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Molecular Mass:
548.67464
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Monoisotopic Mass:
548.27874103
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SMILES and InChIs
SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
Canonical SMILES:
CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCC(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C34H36N4O3/c1-22(2)29(31(39)35-20-18-25(23-12-6-4-7-13-23)24-14-8-5-9-15-24)38-32(40)34(3)30-27(19-21-37(34)33(38)41)26-16-10-11-17-28(26)36-30/h4-17,22,25,29,36H,18-21H2,1-3H3,(H,35,39)/t29-,34-/m0/s1
InChIKey:
RWDQBJYNFLOASZ-DODOAAEWSA-N
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Cite this record
CBID:210299 http://www.chembase.cn/molecule-210299.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-(3,3-diphenylpropyl)-3-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]butanamide
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IUPAC Traditional name
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(2S)-N-(3,3-diphenylpropyl)-3-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]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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14.873872
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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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5.654481
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LogD (pH = 7.4)
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5.654481
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Log P
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5.654481
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Molar Refractivity
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159.0895 cm3
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Polarizability
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62.68054 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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8
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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