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

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H26N2O4S2
Molecular Weight	422.561
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (4S,7S,10AS)-OCTAHYDRO-4-(((2S)-2-(METHYLTHIO)-1-OXO-3-PHENYLPROPYL)AMINO)-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)SC)C(O)=O

InChI

InChIKey=QBSDAEPCGKFUSO-QAETUUGQSA-N

InChI=1S/C20H26N2O4S2/c1-27-16(12-13-6-3-2-4-7-13)18(23)21-14-10-11-28-17-9-5-8-15(20(25)26)22(17)19(14)24/h2-4,6-7,14-17H,5,8-12H2,1H3,(H,21,23)(H,25,26)/t14-,15-,16-,17-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H26N2O4S2
Molecular Weight	422.561
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:25:42 UTC 2023` Edited by `admin` on `Sat Dec 16 16:25:42 UTC 2023`
Record UNII	X999Z889X9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

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

Systematic Name

English

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

Systematic Name

English

BMS 198433

Common Name

English

OMAPATRILAT METABOLITE M9

Common Name

English

Code System Code Type Description

PUBCHEM

6426747

Created by admin on Sat Dec 16 16:25:42 UTC 2023 , Edited by admin on Sat Dec 16 16:25:42 UTC 2023

PRIMARY

CAS

330589-08-7

Created by admin on Sat Dec 16 16:25:42 UTC 2023 , Edited by admin on Sat Dec 16 16:25:42 UTC 2023

PRIMARY

FDA UNII

X999Z889X9

Created by admin on Sat Dec 16 16:25:42 UTC 2023 , Edited by admin on Sat Dec 16 16:25:42 UTC 2023

PRIMARY

Related Record Type Details


					36NLI90E7T

OMAPATRILAT

PARENT -> METABOLITE

Qualification:

PLASMA; URINE