BEDAQUILINE FUMARATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H31BrN2O2.C4H4O4
Molecular Weight	671.577
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C\C(O)=O.COC1=NC2=CC=C(Br)C=C2C=C1[C@@H](C3=CC=CC=C3)[C@@](O)(CCN(C)C)C4=C5C=CC=CC5=CC=C4

InChI

InChIKey=ZLVSPMRFRHMMOY-WWCCMVHESA-N

InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C32H31BrN2O2
Molecular Weight	555.505
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 18:56:12 UTC 2023` Edited by `admin` on `Fri Dec 15 18:56:12 UTC 2023`
Record UNII	P04QX2C1A5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BEDAQUILINE FUMARATE

Official Name

English

3-QUINOLINEETHANOL, 6-BROMO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-, (2E)-2-BUTENEDIOATE (1:1) (SALT)

Common Name

English

R-403323

Code

English

BEDAQUILINE FUMARATE [USAN]

Common Name

English

BEDAQUILINE FUMARATE [MI]

Common Name

English

SIRTURO

Brand Name

English

(1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL (2E)-BUT-2-ENEDIOATE SALT (1:1)

Common Name

English

BEDAQUILINE FUMARATE [JAN]

Common Name

English

Bedaquiline fumarate [WHO-DD]

Common Name

English

R403323

Code

English

BEDAQUILINE FUMARATE [ORANGE BOOK]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C280