(4S,7S,10AS)-4-(((2S)-2-(((2R)-2-AMINO-2-CARBOXYETHYL)DITHIO)-1-OXO-3-PHENYLPROPYL)AMINO)OCTAHYDRO-5-OXO-7H-PYRIDO(2,1-B)(1,3)THIAZEPINE-7-CARBOXYLIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H29N3O6S3
Molecular Weight	527.677
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (4S,7S,10AS)-4-(((2S)-2-(((2R)-2-AMINO-2-CARBOXYETHYL)DITHIO)-1-OXO-3-PHENYLPROPYL)AMINO)OCTAHYDRO-5-OXO-7H-PYRIDO(2,1-B)(1,3)THIAZEPINE-7-CARBOXYLIC ACID

Structure Search

SMILES

[H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](CC3=CC=CC=C3)SSC[C@H](N)C(O)=O)C(O)=O

InChI

InChIKey=ZENQLRHMDOPOEF-ATIWLJMLSA-N

InChI=1S/C22H29N3O6S3/c23-14(21(28)29)12-33-34-17(11-13-5-2-1-3-6-13)19(26)24-15-9-10-32-18-8-4-7-16(22(30)31)25(18)20(15)27/h1-3,5-6,14-18H,4,7-12,23H2,(H,24,26)(H,28,29)(H,30,31)/t14-,15-,16-,17-,18-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H29N3O6S3
Molecular Weight	527.677
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 `Sat Dec 16 16:33:46 UTC 2023` Edited by `admin` on `Sat Dec 16 16:33:46 UTC 2023`
Record UNII	F8J59KM7KH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(4S,7S,10AS)-4-(((2S)-2-(((2R)-2-AMINO-2-CARBOXYETHYL)DITHIO)-1-OXO-3-PHENYLPROPYL)AMINO)OCTAHYDRO-5-OXO-7H-PYRIDO(2,1-B)(1,3)THIAZEPINE-7-CARBOXYLIC ACID

Systematic Name

English

OMAPATRILAT METABOLITE M3

Common Name

English

7H-PYRIDO(2,1-B)(1,3)THIAZEPINE-7-CARBOXYLIC ACID, 4-(((2S)-2-(((2R)-2-AMINO-2-CARBOXYETHYL)DITHIO)-1-OXO-3-PHENYLPROPYL)AMINO)OCTAHYDRO-5-OXO-, (4S,7S,10AS)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

155928917

Created by admin on Sat Dec 16 16:33:46 UTC 2023 , Edited by admin on Sat Dec 16 16:33:46 UTC 2023

PRIMARY

FDA UNII

F8J59KM7KH

Created by admin on Sat Dec 16 16:33:46 UTC 2023 , Edited by admin on Sat Dec 16 16:33:46 UTC 2023

PRIMARY

CAS

330589-12-3

Created by admin on Sat Dec 16 16:33:46 UTC 2023 , Edited by admin on Sat Dec 16 16:33:46 UTC 2023

PRIMARY

Related Record Type Details


					36NLI90E7T

OMAPATRILAT

PARENT -> METABOLITE

Qualification:

PLASMA; URINE