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benzyl (2S,3R)-3-{[(benzyloxy)carbonyl]oxy}-2-[3-(7-bromo-6-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-2-oxopropyl]piperidine-1-carboxylate
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ChemBase ID:
162179
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Molecular Formular:
C32H29BrClN3O7
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Molecular Mass:
682.94556
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Monoisotopic Mass:
681.08773996
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SMILES and InChIs
SMILES:
Brc1c(cc2c(c1)ncn(c2=O)CC(=O)C[C@@H]1N(CCC[C@H]1OC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Cl
Canonical SMILES:
O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@H]1[C@@H](CCCN1C(=O)OCc1ccccc1)OC(=O)OCc1ccccc1
InChI:
InChI=1S/C32H29BrClN3O7/c33-25-16-27-24(15-26(25)34)30(39)36(20-35-27)17-23(38)14-28-29(44-32(41)43-19-22-10-5-2-6-11-22)12-7-13-37(28)31(40)42-18-21-8-3-1-4-9-21/h1-6,8-11,15-16,20,28-29H,7,12-14,17-19H2/t28-,29+/m0/s1
InChIKey:
CFWMRNBQVYXLTK-URLMMPGGSA-N
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Cite this record
CBID:162179 http://www.chembase.cn/molecule-162179.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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benzyl (2S,3R)-3-{[(benzyloxy)carbonyl]oxy}-2-[3-(7-bromo-6-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-2-oxopropyl]piperidine-1-carboxylate
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IUPAC Traditional name
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benzyl (2S,3R)-3-{[(benzyloxy)carbonyl]oxy}-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidine-1-carboxylate
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Synonyms
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(2R,3S)-rel-2-[3-(7-Bromo-6-chloro-4-oxo-3(4H)-quinazolinyl)-2-oxopropyl]-3-[[(phenylmethoxy)carbonyl]oxy]-1-piperidinecarboxylic Acid Phenylmethyl Ester
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N,O-Bis(benzyloxycarbonyl) Halofuginone
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.015375
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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6.4479914
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LogD (pH = 7.4)
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6.4481115
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Log P
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6.448113
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Molar Refractivity
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167.0566 cm3
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Polarizability
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63.75841 Å3
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Polar Surface Area
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114.81 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
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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Pale Yellow Solid
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent