SSR-240612 FUMARATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C42H52N4O7S.C4H4O4
Molecular Weight	873.022
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C\C(O)=O.COC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N[C@H](CC(=O)N[C@H](CC3=CC=C(CN4[C@@H](C)CCC[C@H]4C)C=C3)C(=O)N(C)C(C)C)C5=CC=C6OCOC6=C5

InChI

InChIKey=VVXBRQZPSFKQDN-RGIJKQACSA-N

InChI=1S/C42H52N4O7S.C4H4O4/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;5-3(6)1-2-4(7)8/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1-2H,(H,5,6)(H,7,8)/b;2-1+/t28-,29+,37-,38-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C42H52N4O7S
Molecular Weight	756.95
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 `Fri Dec 15 16:15:44 UTC 2023` Edited by `admin` on `Fri Dec 15 16:15:44 UTC 2023`
Record UNII	YB1345FY32
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SSR-240612 FUMARATE

Code

English

1,3-BENZODIOXOLE-5-PROPANAMIDE, N-((1R)-1-((4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)PHENYL)METHYL)-2-(METHYL(1-METHYLETHYL)AMINO)-2-OXOETHYL)-.BETA.-(((6-METHOXY-2-NAPHTHALENYL)SULFONYL)AMINO)-, (.BETA.R)-, (2E)-2-BUTENEDIOATE (1:1)

Systematic Name

English

3-(1,3-BENZODIOXOL-5-YL)-N-((6-METHOXY-2-NAPHTHALENYL)SULFONYL)-.BETA.-ALANYL-4-((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL))METHYL)-N-METHYL-N-(1-METHYLETHYL)-D-PHENYLALANINAMIDE FUMARATE, (3R)-

Systematic Name

English

N .ALPHA.-((3R)-3-(1,3-BENZODIOXOL-5-YL)-3-(((6-METHOXY-2-NAPHTHYL)SULFONYL)AMINO)PROPANOYL)-4-(((2R,6S)-2,6-DIMETHYLPIPERIDIN-1-YL)METHYL)-N-ISOPROPYL-N-METHYL-D-PHENYLALANINAMIDE (2E)-BUT-2-ENEDIOATE

Systematic Name

English

Code System Code Type Description

FDA UNII

YB1345FY32

Created by admin on Fri Dec 15 16:15:44 UTC 2023 , Edited by admin on Fri Dec 15 16:15:44 UTC 2023

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CAS

1348655-17-3

Created by admin on Fri Dec 15 16:15:44 UTC 2023 , Edited by admin on Fri Dec 15 16:15:44 UTC 2023

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