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468916

Sigma-Aldrich

[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:
136465-81-1
Molecular Weight:
238.37
MDL number:
MFCD01313226
UNSPSC Code:
12352005
PubChem Substance ID:
24870541
NACRES:
NA.22

Assay

98%

form

solid

optical activity

[α]22/D −71°, c = 1 in methanol

mp

112-115 °C (lit.)

SMILES string

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1

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

InChI key

UPZBXVBPICTBDP-TUAOUCFPSA-N

Application

Fragment present in various HIV-1 protease inhibitors currently in clinical trials for AIDS treatment.

Pictograms

CorrosionExclamation mark
GHS05,GHS07

Signal Word

Danger

Hazard Statements

H302,H318,H412

Precautionary Statements

P273 - P280 - P305 + P351 + P338

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 3 - Eye Dam. 1

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
08606CH
03027ME
09611TQ

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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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