Nelfinavir O-Benzyl

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H45N3O4S
Molecular Weight	567.782
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

InChI

InChIKey=CADGDESSNWSRRZ-RIVMDFSBSA-N

InChI=1S/C32H45N3O4S/c1-32(2,3)34-30(37)28-18-24-14-10-11-15-25(24)19-35(28)20-29(36)27(22-40-26-16-8-5-9-17-26)33-31(38)39-21-23-12-6-4-7-13-23/h4-9,12-13,16-17,24-25,27-29,36H,10-11,14-15,18-22H2,1-3H3,(H,33,38)(H,34,37)/t24-,25+,27-,28-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C32H45N3O4S
Molecular Weight	567.782
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:17:23 GMT 2025` Edited by `admin` on `Wed Apr 02 17:17:23 GMT 2025`
Record UNII	D289Q7SE76
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Benzyl ((2R,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-(phenylthio)butan-2-yl)carbamate

Preferred Name

English

Nelfinavir O-Benzyl

Common Name

English

Carbamic acid, [(1R,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester

Systematic Name

English

Phenylmethyl N-[(1R,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-[(phenylthio)methyl]propyl]carbamate

Systematic Name

English

Carbamic acid, N-[(1R,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester

Systematic Name

English

Carbamic acid, [3-[3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester, [3S-[2(1S*,2S*),3?,4a?,8a?]]

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID10449901

Created by admin on Wed Apr 02 17:17:23 GMT 2025 , Edited by admin on Wed Apr 02 17:17:23 GMT 2025

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FDA UNII

D289Q7SE76

Created by admin on Wed Apr 02 17:17:23 GMT 2025 , Edited by admin on Wed Apr 02 17:17:23 GMT 2025

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PUBCHEM

10962812

Created by admin on Wed Apr 02 17:17:23 GMT 2025 , Edited by admin on Wed Apr 02 17:17:23 GMT 2025

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CAS

159878-04-3

Created by admin on Wed Apr 02 17:17:23 GMT 2025 , Edited by admin on Wed Apr 02 17:17:23 GMT 2025

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