2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACID

Details

Stereochemistry	EPIMERIC
Molecular Formula	C35H34ClNO5S
Molecular Weight	616.166
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACID

Structure Search

SMILES

CC(O)(C(O)=O)C1=C(CC[C@@H](SCC2(CC(O)=O)CC2)C3=CC(\C=C\C4=NC5=CC(Cl)=CC=C5C=C4)=CC=C3)C=CC=C1

InChI

InChIKey=FJSYYPGNUBZDIM-VZLZVWCJSA-N

InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)/b14-9+/t31-,34?/m1/s1

HIDE SMILES / InChI

Molecular Formula	C35H34ClNO5S
Molecular Weight	616.166
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	1 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 02:05:41 GMT 2023` Edited by `admin` on `Sat Dec 16 02:05:41 GMT 2023`
Record UNII	67LX7DAR3J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACID

Systematic Name

English

BENZENEACETIC ACID, 2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYL-

Systematic Name

English

MONTELUKAST METABOLITE M4

Common Name

English

Code System Code Type Description

FDA UNII

67LX7DAR3J

Created by admin on Sat Dec 16 02:05:41 GMT 2023 , Edited by admin on Sat Dec 16 02:05:41 GMT 2023

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PUBCHEM

9873776

Created by admin on Sat Dec 16 02:05:41 GMT 2023 , Edited by admin on Sat Dec 16 02:05:41 GMT 2023

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CAS

213380-27-9

Created by admin on Sat Dec 16 02:05:41 GMT 2023 , Edited by admin on Sat Dec 16 02:05:41 GMT 2023

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EPA CompTox

DTXSID80175604

Created by admin on Sat Dec 16 02:05:41 GMT 2023 , Edited by admin on Sat Dec 16 02:05:41 GMT 2023

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