ICI-213689

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C17H27N3O6S
Molecular Weight	401.478
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O

InChI

InChIKey=CDYPSIIDXKMBLV-CFINEGTKSA-N

InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,14+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C17H27N3O6S
Molecular Weight	401.478
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:30:43 GMT 2025` Edited by `admin` on `Mon Mar 31 22:30:43 GMT 2025`
Record UNII	9H9WBH911Y
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

H-4295

Preferred Name

English

ICI-213689

Common Name

English

ICI 213689

Code

English

ZM-213689

Code

English

UK-1A

Code

English

2H-PYRROLE-2-ACETIC ACID, 5-CARBOXY-4-(((3S,5S)-5-((DIMETHYLAMINO)CARBONYL)-3-PYRROLIDINYL)THIO)-3,4-DIHYDRO-.ALPHA.-((1R)-HYDROXYETHYL)-3-METHYL-, (.ALPHA.S,2S,3R,4S)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID30924745

Created by admin on Mon Mar 31 22:30:43 GMT 2025 , Edited by admin on Mon Mar 31 22:30:43 GMT 2025

PRIMARY

FDA UNII

9H9WBH911Y

Created by admin on Mon Mar 31 22:30:43 GMT 2025 , Edited by admin on Mon Mar 31 22:30:43 GMT 2025

PRIMARY

CAS

124190-28-9

Created by admin on Mon Mar 31 22:30:43 GMT 2025 , Edited by admin on Mon Mar 31 22:30:43 GMT 2025

PRIMARY

PUBCHEM

10340993

Created by admin on Mon Mar 31 22:30:43 GMT 2025 , Edited by admin on Mon Mar 31 22:30:43 GMT 2025

PRIMARY

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