468916
[3S-(3α,4aβ,8aβ)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide
98%
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About This Item
Empirical Formula (Hill Notation):
C14H26N2O
CAS Number:
Molecular Weight:
238.37
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352005
MDL number:
Assay:
98%
Form:
solid
Product Name
[3S-(3α,4aβ,8aβ)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide, 98%
InChI
1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
SMILES string
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChI key
UPZBXVBPICTBDP-TUAOUCFPSA-N
assay
98%
form
solid
optical activity
[α]22/D −71°, c = 1 in methanol
mp
112-115 °C (lit.)
Application
Fragment present in various HIV-1 protease inhibitors currently in clinical trials for AIDS treatment.
signalword
Danger
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Aquatic Chronic 3 - Eye Dam. 1
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
Regulatory Information
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Trova, M.P. et al.
Bioorganic & Medicinal Chemistry Letters, 3, 1595-1595 (1993)
T J Tucker et al.
Journal of medicinal chemistry, 35(14), 2525-2533 (1992-07-20)
A series of HIV-1 protease inhibitors containing a novel hydroxyethyl secondary amine transition state isostere has been synthesized. The compounds exhibit a strong preference for the (R) stereochemistry at the transition state hydroxyl group. Molecular modeling studies with the prototype
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