(3S,4S,4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H25N3O9S
Molecular Weight	519.524
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (3S,4S,4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid

Structure Search

SMILES

[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)NC4=CC(=CC=C4)C(O)=O)=C(N1C(=O)O[C@@H](C)[C@H]2C(O)=O)C(O)=O

InChI

InChIKey=GXFHAVHBDSPPAG-RCSJJZFMSA-N

InChI=1S/C23H25N3O9S/c1-9-16-15(21(30)31)10(2)35-23(34)26(16)17(22(32)33)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,24H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10+,13+,14+,15-,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H25N3O9S
Molecular Weight	519.524
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 20:17:28 UTC 2023` Edited by `admin` on `Sat Dec 16 20:17:28 UTC 2023`
Record UNII	339FE3NYB7
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(3S,4S,4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid

Systematic Name

English

(4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid

Systematic Name

English

1H-Pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid, 6-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-, (4aS,5R)-

Systematic Name

English

Ertapenem Oxazinone Impurity

Common Name

English

1H-Pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid, 6-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-, (3S,4S,4aS,5R)-

Systematic Name

English

Code System Code Type Description

FDA UNII

339FE3NYB7

Created by admin on Sat Dec 16 20:17:28 UTC 2023 , Edited by admin on Sat Dec 16 20:17:28 UTC 2023

PRIMARY

CAS

866186-68-7

Created by admin on Sat Dec 16 20:17:28 UTC 2023 , Edited by admin on Sat Dec 16 20:17:28 UTC 2023

PRIMARY

PUBCHEM

11720845

Created by admin on Sat Dec 16 20:17:28 UTC 2023 , Edited by admin on Sat Dec 16 20:17:28 UTC 2023

PRIMARY

CAS

913532-94-2

Created by admin on Sat Dec 16 20:17:28 UTC 2023 , Edited by admin on Sat Dec 16 20:17:28 UTC 2023

NON-SPECIFIC STEREOCHEMISTRY