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(2S)-N-[(2-methoxyphenyl)methyl]-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:
210151
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Molecular Formular:
C27H30N4O4
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Molecular Mass:
474.5515
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Monoisotopic Mass:
474.22670546
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SMILES and InChIs
SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1c(OC)cccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
Canonical SMILES:
COc1ccccc1CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
InChI:
InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-9-5-8-12-21(17)35-4)31-25(33)27(3)23-19(13-14-30(27)26(31)34)18-10-6-7-11-20(18)29-23/h5-12,16,22,29H,13-15H2,1-4H3,(H,28,32)/t22-,27-/m0/s1
InChIKey:
CTYQLIOMRUJOFG-CUNXSJBXSA-N
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Cite this record
CBID:210151 http://www.chembase.cn/molecule-210151.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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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14.740188
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.3427567
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LogD (pH = 7.4)
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3.3427567
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Log P
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3.3427567
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Molar Refractivity
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131.5531 cm3
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Polarizability
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51.897823 Å3
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Polar Surface Area
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94.74 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