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(2S)-N-[2-(4-methoxyphenyl)ethyl]-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:
210118
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Molecular Formular:
C28H32N4O4
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Molecular Mass:
488.57808
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Monoisotopic Mass:
488.24235552
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SMILES and InChIs
SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccc(cc1)OC)C(C)C)CCc1c2[nH]c2c1cccc2)C
Canonical SMILES:
COc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
InChI:
InChI=1S/C28H32N4O4/c1-17(2)23(25(33)29-15-13-18-9-11-19(36-4)12-10-18)32-26(34)28(3)24-21(14-16-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33)/t23-,28-/m0/s1
InChIKey:
JMLWAZOEJXZZRV-FIPFOOKPSA-N
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Cite this record
CBID:210118 http://www.chembase.cn/molecule-210118.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-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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14.82002
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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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3.6314178
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LogD (pH = 7.4)
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3.6314178
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Log P
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3.6314178
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Molar Refractivity
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136.3081 cm3
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Polarizability
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53.741123 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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7
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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