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tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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ChemBase ID:
200246
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Molecular Formular:
C31H42N4O6
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Molecular Mass:
566.68838
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Monoisotopic Mass:
566.31043508
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
InChI:
InChI=1S/C31H42N4O6/c1-21(27(36)32-20-24-13-9-10-14-26(24)40-5)33-28(37)23-15-17-35(18-16-23)29(38)25(19-22-11-7-6-8-12-22)34-30(39)41-31(2,3)4/h6-14,21,23,25H,15-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t21-,25-/m0/s1
InChIKey:
ZFBGOFBGDIBDLJ-OFVILXPXSA-N
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Cite this record
CBID:200246 http://www.chembase.cn/molecule-200246.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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IUPAC Traditional name
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tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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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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12.436945
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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2.7302487
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LogD (pH = 7.4)
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2.7302454
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Log P
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2.730249
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Molar Refractivity
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155.0789 cm3
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Polarizability
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60.40691 Å3
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Polar Surface Area
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126.07 Å2
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Rotatable Bonds
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12
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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