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(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2-(2H3)methyl(2H6)propan-2-yl]-decahydroisoquinoline-3-carboxamide
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ChemBase ID:
160182
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Molecular Formular:
C24H39N3O2
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Molecular Mass:
401.58536
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Monoisotopic Mass:
401.3042275
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SMILES and InChIs
SMILES:
C1CC[C@H]2[C@@H](C1)C[C@H](N(C2)C[C@@H](O)[C@H](Cc1ccccc1)N)C(=O)NC(C)(C)C
Canonical SMILES:
N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1
InChI:
InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1
InChIKey:
YJRJYYPXNAHNMD-LILSUDLASA-N
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Cite this record
CBID:160182 http://www.chembase.cn/molecule-160182.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2-(2H3)methyl(2H6)propan-2-yl]-decahydroisoquinoline-3-carboxamide
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IUPAC Traditional name
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(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2-(2H3)methyl(2H6)propan-2-yl]-octahydro-1H-isoquinoline-3-carboxamide
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Synonyms
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[3S-[2(2S*,3R*),3α,4aβ,8aβ]]-2-(3-Amino-2-hydroxy-4-phenylbutyl)-N-(1,1-dimethylethyl-d9)decahydro-3-isoquinolinecarboxamide
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(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide-d9
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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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14.211154
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-2.3299441
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LogD (pH = 7.4)
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0.3319508
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Log P
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2.9241543
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Molar Refractivity
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117.8546 cm3
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Polarizability
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46.83252 Å3
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Polar Surface Area
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78.59 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
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A611582
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(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide-d9 is a labelled intermediate in the synthesis of Saquinavir (S135000). |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Greenwood, B., et al.: Lancet, 365, 1487 (2005)
- • Andrews, K., et al.: Antimicrob. Agents Chemother., 50, 639 (2005)
- • Ersmark, K., et al.: Bioorg. Med. Chem., 14, 2197 (2005)
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PATENTS
PATENTS
PubChem Patent
Google Patent